1-{[3-(2-methylphenyl)phenyl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 641323
• 分子式: C25H27N3O
• 平均质量: 385.50138
• 单一同位素质量: 385.2154125
• SMILES: N1(C(=O)CCN(Cc2cc(c3c(C)cccc3)ccc2)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccncc1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C25H27N3O/c1-20-5-2-3-8-24(20)23-7-4-6-22(17-23)18-27-14-11-25(29)28(16-15-27)19-21-9-12-26-13-10-21/h2-10,12-13,17H,11,14-16,18-19H2,1H3
• InChIKey: BHEXPOLDIVPLRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-methylphenyl)phenyl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-{[3-(2-methylphenyl)phenyl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• 别名: 1-[(2'-methyl-3-biphenylyl)methyl]-4-(4-pyridinylmethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3255087
• LogD (pH = 7.4): 3.1532753
• Log P: 3.7659707
• 摩尔折射率: 117.6644 cm^3
• 极化性: 46.7137 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5