methyl 3-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 389042
• 分子式: C23H31ClN4O5
• 平均质量: 478.96904
• 单一同位素质量: 478.19829779
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(n(nc1C)C)Cl)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C23H31ClN4O5/c1-15-17(22(24)26(2)25-15)13-27-8-7-18-21(23(30)31-3)19(12-20(29)28(18)10-9-27)33-14-16-6-4-5-11-32-16/h12,16H,4-11,13-14H2,1-3H3
• InChIKey: HPFMOGXEQAVONY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-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-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-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

• 质子供体: 0
• LogD (pH = 5.5): -0.14043254
• LogD (pH = 7.4): 0.9236429
• Log P: 0.9868935
• 摩尔折射率: 138.1089 cm^3
• 极化性: 48.02173 Å^3
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6

Provided by Chembridge

• 质子供体: 0
• Log P: 2.3
• LOG S: -3.14
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8