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

• ChemBase编号: 573255
• 分子式: C25H27N3O
• 平均质量: 385.50138
• 单一同位素质量: 385.2154125
• SMILES: N1(C(=O)CCN(Cc2ccc(c3c(C)cccc3)cc2)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccncc1)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C25H27N3O/c1-20-4-2-3-5-24(20)23-8-6-21(7-9-23)18-27-15-12-25(29)28(17-16-27)19-22-10-13-26-14-11-22/h2-11,13-14H,12,15-19H2,1H3
• InChIKey: MBSLYBLDWRZJIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(2-methylphenyl)phenyl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-{[4-(2-methylphenyl)phenyl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• 别名: 1-[(2'-methyl-4-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): 1.3762406
• LogD (pH = 7.4): 3.1930726
• Log P: 3.7659707
• 摩尔折射率: 117.6644 cm^3
• 极化性: 46.71344 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: -3.15
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5