1-methyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 654072
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2CCN(CCC2)CCCc2ccccc2)cc(=O)n(cc1)C
• Canonical SMILES: O=C(c1ccn(c(=O)c1)C)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-22-14-10-19(17-20(22)25)21(26)24-13-6-12-23(15-16-24)11-5-9-18-7-3-2-4-8-18/h2-4,7-8,10,14,17H,5-6,9,11-13,15-16H2,1H3
• InChIKey: VHSXQHXFMYGEEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]pyridin-2-one
• 别名: 1-methyl-4-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.269064
• LogD (pH = 7.4): 0.46336028
• Log P: 1.6807836
• 摩尔折射率: 105.4409 cm^3
• 极化性: 39.880478 Å^3
• 极化表面积: 43.86 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: 1.66
• LOG S: -3.19
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5