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

• ChemBase编号: 324323
• 分子式: C30H29N3O4
• 平均质量: 495.56896
• 单一同位素质量: 495.21580642
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(c2ccccc2)cc1)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H29N3O4/c1-36-30(35)29-26-13-16-32(20-22-7-9-25(10-8-22)24-5-3-2-4-6-24)17-18-33(26)28(34)19-27(29)37-21-23-11-14-31-15-12-23/h2-12,14-15,19H,13,16-18,20-21H2,1H3
• InChIKey: PGEIJOSEQGCURX-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9486745
• LogD (pH = 7.4): 2.7970715
• Log P: 3.3994763
• 摩尔折射率: 144.5443 cm^3
• 极化性: 56.166912 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 4.4
• LOG S: -4.79
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7