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

• ChemBase编号: 384772
• 分子式: C28H27N3O4
• 平均质量: 469.53168
• 单一同位素质量: 469.20015636
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(cc1)cccc2)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H27N3O4/c1-34-28(33)27-24-10-13-30(18-21-6-7-22-4-2-3-5-23(22)16-21)14-15-31(24)26(32)17-25(27)35-19-20-8-11-29-12-9-20/h2-9,11-12,16-17H,10,13-15,18-19H2,1H3
• InChIKey: KHJXZKJFNBSHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(naphthalen-2-ylmethyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(naphthalen-2-ylmethyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-naphthylmethyl)-7-oxo-9-(4-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20587696
• LogD (pH = 7.4): 2.068281
• Log P: 2.7417276
• 摩尔折射率: 135.8583 cm^3
• 极化性: 52.716953 Å^3

Provided by Chembridge

• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.0