6-methoxy-4-[(4-phenylphenyl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 497313
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: N1(C(=O)CN(CC(C1)OC)Cc1ccc(c2ccccc2)cc1)Cc1cnccc1
• Canonical SMILES: COC1CN(Cc2ccc(cc2)c2ccccc2)CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C25H27N3O2/c1-30-24-17-27(19-25(29)28(18-24)16-21-6-5-13-26-14-21)15-20-9-11-23(12-10-20)22-7-3-2-4-8-22/h2-14,24H,15-19H2,1H3
• InChIKey: JXYWFVHCBALCCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-[(4-phenylphenyl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-methoxy-4-[(4-phenylphenyl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 4-(4-biphenylylmethyl)-6-methoxy-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3914213
• LogD (pH = 7.4): 2.8546655
• Log P: 3.0283282
• 摩尔折射率: 118.6375 cm^3
• 极化性: 47.444412 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -1.68
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5