3-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 461728
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(CC2)C/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C27H32N4O3S/c1-29(2)22-8-6-20(7-9-22)5-4-12-30-13-10-23-26(27(33)28-18-21-11-16-35-19-21)24(34-3)17-25(32)31(23)15-14-30/h4-9,11,16-17,19H,10,12-15,18H2,1-3H3,(H,28,33)/b5-4+
• InChIKey: SWHKRDRXAZSMEG-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-9-methoxy-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.094954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0439019
• LogD (pH = 7.4): 2.3869224
• Log P: 2.505831
• 摩尔折射率: 145.3678 cm^3
• 极化性: 53.54299 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.7
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6