2-methyl-N-[4-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]propanamide

• ChemBase编号: 384449
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(C(=O)N2CCN(CCC2)C)c(NC(=O)C(C)C)ccc(c1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cc(C)ccc1NC(=O)C(C)C
• InChI: InChI=1S/C18H27N3O2/c1-13(2)17(22)19-16-7-6-14(3)12-15(16)18(23)21-9-5-8-20(4)10-11-21/h6-7,12-13H,5,8-11H2,1-4H3,(H,19,22)
• InChIKey: AKGIPCQDWHFIST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[4-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]propanamide
• IUPAC传统名: 2-methyl-N-[4-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]propanamide
• 别名: 2-methyl-N-{4-methyl-2-[(4-methyl-1,4-diazepan-1-yl)carbonyl]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.728537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5210725
• LogD (pH = 7.4): 2.257539
• Log P: 2.8229713
• 摩尔折射率: 94.9509 cm^3
• 极化性: 35.33326 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.07
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3