3-(2,6-dimethylhept-5-en-1-yl)-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: 388458
• 分子式: C25H35N3O3S
• 平均质量: 457.6287
• 单一同位素质量: 457.239913
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC(CCC=C(C)C)C)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)CC(CCC=C(C)C)C
• InChI: InChI=1S/C25H35N3O3S/c1-18(2)6-5-7-19(3)16-27-10-8-21-24(25(30)26-15-20-9-13-32-17-20)22(31-4)14-23(29)28(21)12-11-27/h6,9,13-14,17,19H,5,7-8,10-12,15-16H2,1-4H3,(H,26,30)
• InChIKey: SJWDXBAQYHHVQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylhept-5-en-1-yl)-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-(2,6-dimethylhept-5-en-1-yl)-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2,6-dimethyl-5-hepten-1-yl)-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: 15.127151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45390287
• LogD (pH = 7.4): 2.2226868
• Log P: 2.9674158
• 摩尔折射率: 133.5548 cm^3
• 极化性: 50.104004 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.74
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 8