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

• ChemBase编号: 348334
• 分子式: C25H23N3O4S
• 平均质量: 461.53282
• 单一同位素质量: 461.14092723
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(C#C)ccc1)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N1CCn2c(CC1)c(C(=O)NCc1ccsc1)c(cc2=O)OC
• InChI: InChI=1S/C25H23N3O4S/c1-3-17-5-4-6-19(13-17)25(31)27-9-7-20-23(24(30)26-15-18-8-12-33-16-18)21(32-2)14-22(29)28(20)11-10-27/h1,4-6,8,12-14,16H,7,9-11,15H2,2H3,(H,26,30)
• InChIKey: OSBBSTKCBJHWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-ethynylbenzoyl)-9-methoxy-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-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-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: 14.738034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2953014
• LogD (pH = 7.4): 1.2953023
• Log P: 1.2953023
• 摩尔折射率: 126.122 cm^3
• 极化性: 47.28159 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -5.91
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5