9-methoxy-N-[(3-methoxyphenyl)methyl]-3-(2-methylfuran-3-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 487915
• 分子式: C25H27N3O6
• 平均质量: 465.49838
• 单一同位素质量: 465.1899856
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(occ1)C)CC2)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)OC)CCN(CC2)C(=O)c1ccoc1C
• InChI: InChI=1S/C25H27N3O6/c1-16-19(8-12-34-16)25(31)27-9-7-20-23(21(33-3)14-22(29)28(20)11-10-27)24(30)26-15-17-5-4-6-18(13-17)32-2/h4-6,8,12-14H,7,9-11,15H2,1-3H3,(H,26,30)
• InChIKey: IIYHRWGQIPOPGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(3-methoxyphenyl)methyl]-3-(2-methylfuran-3-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-[(3-methoxyphenyl)methyl]-3-(2-methylfuran-3-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(3-methoxybenzyl)-3-(2-methyl-3-furoyl)-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: 14.509192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54615986
• LogD (pH = 7.4): 0.54616064
• Log P: 0.54616064
• 摩尔折射率: 127.9702 cm^3
• 极化性: 47.237324 Å^3
• 极化表面积: 101.32 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: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -4.48
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 4