methyl 3-(naphthalene-1-carbonyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 435255
• 分子式: C28H25N3O5
• 平均质量: 483.5152
• 单一同位素质量: 483.17942092
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c3c(ccc1)cccc3)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C28H25N3O5/c1-35-28(34)26-23-11-13-30(27(33)22-10-4-8-20-7-2-3-9-21(20)22)14-15-31(23)25(32)16-24(26)36-18-19-6-5-12-29-17-19/h2-10,12,16-17H,11,13-15,18H2,1H3
• InChIKey: GVPRRNTVWZAHPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(naphthalene-1-carbonyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(naphthalene-1-carbonyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1-naphthoyl)-7-oxo-9-(3-pyridinylmethoxy)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0385854
• LogD (pH = 7.4): 2.0975041
• Log P: 2.0983233
• 摩尔折射率: 136.1874 cm^3
• 极化性: 52.179577 Å^3
• 极化表面积: 89.04 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: 0
• Log P: 2.44
• LOG S: -5.12
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5