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

• ChemBase编号: 539064
• 分子式: C26H25N3O4S
• 平均质量: 475.5594
• 单一同位素质量: 475.1565773
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1cc(C#C)ccc1)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N1CCn2c(CC1)c(c(cc2=O)OC)C(=O)N(Cc1ccsc1)C
• InChI: InChI=1S/C26H25N3O4S/c1-4-18-6-5-7-20(14-18)25(31)28-10-8-21-24(22(33-3)15-23(30)29(21)12-11-28)26(32)27(2)16-19-9-13-34-17-19/h1,5-7,9,13-15,17H,8,10-12,16H2,2-3H3
• InChIKey: ALZZIZCFKVZBRZ-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -5.42
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.5189768
• LogD (pH = 7.4): 1.5189784
• Log P: 1.5189784
• 摩尔折射率: 131.0187 cm^3
• 极化性: 49.117134 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4