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

• ChemBase编号: 314910
• 分子式: C27H27N3O3S
• 平均质量: 473.58658
• 单一同位素质量: 473.17731274
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(cc1)cccc2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H27N3O3S/c1-33-24-15-25(31)30-12-11-29(17-19-6-7-21-4-2-3-5-22(21)14-19)10-8-23(30)26(24)27(32)28-16-20-9-13-34-18-20/h2-7,9,13-15,18H,8,10-12,16-17H2,1H3,(H,28,32)
• InChIKey: JCXAHYNSACHZBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-(naphthalen-2-ylmethyl)-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-3-(naphthalen-2-ylmethyl)-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-3-(2-naphthylmethyl)-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: 15.071356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5518987
• LogD (pH = 7.4): 2.2696984
• Log P: 2.777348
• 摩尔折射率: 137.0708 cm^3
• 极化性: 52.705486 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.22
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5