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

• ChemBase编号: 414190
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC=C(C)C)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)CC=C(C)C
• InChI: InChI=1S/C21H27N3O3S/c1-15(2)4-7-23-8-5-17-20(21(26)22-13-16-6-11-28-14-16)18(27-3)12-19(25)24(17)10-9-23/h4,6,11-12,14H,5,7-10,13H2,1-3H3,(H,22,26)
• InChIKey: DOJFPLFRFCJYKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-(3-methylbut-2-en-1-yl)-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-(3-methylbut-2-en-1-yl)-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-3-(3-methyl-2-buten-1-yl)-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: 14.977382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.051785685
• LogD (pH = 7.4): 1.2886208
• Log P: 1.4246444
• 摩尔折射率: 115.1262 cm^3
• 极化性: 42.747192 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: 2.73
• LOG S: -3.76
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5