methyl 3-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 504614
• 分子式: C26H30N4O6
• 平均质量: 494.5396
• 单一同位素质量: 494.2165347
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCc2c(c(cc(=O)n2CC1)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)C(=O)c1nc2n(c1)ccc(c2)C
• InChI: InChI=1S/C26H30N4O6/c1-17-6-8-29-15-19(27-22(29)13-17)25(32)28-9-7-20-24(26(33)34-2)21(14-23(31)30(20)11-10-28)36-16-18-5-3-4-12-35-18/h6,8,13-15,18H,3-5,7,9-12,16H2,1-2H3
• InChIKey: ZYRNMRGSFKWRCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 1.1459806
• LogD (pH = 7.4): 1.1507182
• Log P: 1.1507789
• 摩尔折射率: 134.6848 cm^3
• 极化性: 49.97124 Å^3
• 极化表面积: 102.68 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: 8
• 质子供体: 0
• Log P: 1.7
• LOG S: -4.86
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 5