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

• ChemBase编号: 460020
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(C#C)ccc1)CC2)OC)C(=O)NCCC(C)C
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N1CCn2c(CC1)c(C(=O)NCCC(C)C)c(cc2=O)OC
• InChI: InChI=1S/C25H29N3O4/c1-5-18-7-6-8-19(15-18)25(31)27-12-10-20-23(24(30)26-11-9-17(2)3)21(32-4)16-22(29)28(20)14-13-27/h1,6-8,15-17H,9-14H2,2-4H3,(H,26,30)
• InChIKey: XRXNRCWHZDBNKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.156617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.401304
• LogD (pH = 7.4): 1.4013053
• Log P: 1.4013053
• 摩尔折射率: 122.8258 cm^3
• 极化性: 46.381897 Å^3
• 极化表面积: 78.95 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: 2.33
• LOG S: -5.75
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5