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

• ChemBase编号: 365185
• 分子式: C27H31N3O3S
• 平均质量: 477.61834
• 单一同位素质量: 477.20861287
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C/C(=C/c1ccccc1)/C)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscc1)C)CCN(CC2)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C27H31N3O3S/c1-20(15-21-7-5-4-6-8-21)17-29-11-9-23-26(24(33-3)16-25(31)30(23)13-12-29)27(32)28(2)18-22-10-14-34-19-22/h4-8,10,14-16,19H,9,11-13,17-18H2,1-3H3/b20-15+
• InChIKey: CMRPHONCGQJQEM-HMMYKYKNSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-3-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-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: 9-methoxy-N-methyl-3-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-3-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2201766
• LogD (pH = 7.4): 2.6744225
• Log P: 2.8648243
• 摩尔折射率: 140.1179 cm^3
• 极化性: 52.402885 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.96
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6