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

• ChemBase编号: 544857
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(n[nH]c1)c1ccccc1)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C27H32N4O5/c1-34-27(33)25-22-10-11-30(17-20-16-28-29-26(20)19-7-3-2-4-8-19)12-13-31(22)24(32)15-23(25)36-18-21-9-5-6-14-35-21/h2-4,7-8,15-16,21H,5-6,9-14,17-18H2,1H3,(H,28,29)
• InChIKey: YDAVOYLHXPNZJM-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 14.475447
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22668765
• LogD (pH = 7.4): 1.9428192
• Log P: 2.4458675
• 摩尔折射率: 138.2597 cm^3
• 极化性: 53.445557 Å^3
• 极化表面积: 96.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.24
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 7