1-[1-(4-methylphenyl)propan-2-yl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 446167
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(=O)CCN(C(Cc2ccc(cc2)C)C)CC1)Cc1ccncc1
• Canonical SMILES: Cc1ccc(cc1)CC(N1CCC(=O)N(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C21H27N3O/c1-17-3-5-19(6-4-17)15-18(2)23-12-9-21(25)24(14-13-23)16-20-7-10-22-11-8-20/h3-8,10-11,18H,9,12-16H2,1-2H3
• InChIKey: CPVLWVXAKGRYJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methylphenyl)propan-2-yl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[1-(4-methylphenyl)propan-2-yl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• 别名: 1-[1-methyl-2-(4-methylphenyl)ethyl]-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): 0.011780386
• LogD (pH = 7.4): 1.8619553
• Log P: 2.8239815
• 摩尔折射率: 101.702 cm^3
• 极化性: 39.30465 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: 3.16
• LOG S: -1.61
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5