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

• ChemBase编号: 821130
• 分子式: C26H29N3O5S
• 平均质量: 495.59056
• 单一同位素质量: 495.18279204
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CCOc1ccccc1)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscc1)C)CCN(CC2)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C26H29N3O5S/c1-27(17-19-10-15-35-18-19)26(32)25-21-8-11-28(12-13-29(21)24(31)16-22(25)33-2)23(30)9-14-34-20-6-4-3-5-7-20/h3-7,10,15-16,18H,8-9,11-14,17H2,1-2H3
• InChIKey: RHGBHCAOPPUUDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-7-oxo-3-(3-phenoxypropanoyl)-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-7-oxo-3-(3-phenoxypropanoyl)-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-7-oxo-3-(3-phenoxypropanoyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2678834
• LogD (pH = 7.4): 1.267885
• Log P: 1.267885
• 摩尔折射率: 135.8374 cm^3
• 极化性: 51.132046 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.71
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7