methyl 9-[3-(dimethylamino)propoxy]-3-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 323887
• 分子式: C24H34N4O6
• 平均质量: 474.54996
• 单一同位素质量: 474.24783483
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1noc(c1)CC(C)C)CC2)OCCCN(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(CC2)C(=O)c1noc(c1)CC(C)C
• InChI: InChI=1S/C24H34N4O6/c1-16(2)13-17-14-18(25-34-17)23(30)27-9-7-19-22(24(31)32-5)20(33-12-6-8-26(3)4)15-21(29)28(19)11-10-27/h14-16H,6-13H2,1-5H3
• InChIKey: GNSSLJXNLYLHBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[3-(dimethylamino)propoxy]-3-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[3-(dimethylamino)propoxy]-3-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[3-(dimethylamino)propoxy]-3-[(5-isobutyl-3-isoxazolyl)carbonyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4862297
• LogD (pH = 7.4): -1.1604578
• Log P: 0.88471735
• 摩尔折射率: 130.0593 cm^3
• 极化性: 48.247944 Å^3
• 极化表面积: 105.42 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.08
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 7