N-(3-chloro-2-methylphenyl)-N'-methyl-N'-(oxan-4-yl)butanediamide

• ChemBase编号: 679655
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: c1(c(NC(=O)CCC(=O)N(C2CCOCC2)C)cccc1Cl)C
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)CCC(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C17H23ClN2O3/c1-12-14(18)4-3-5-15(12)19-16(21)6-7-17(22)20(2)13-8-10-23-11-9-13/h3-5,13H,6-11H2,1-2H3,(H,19,21)
• InChIKey: LHEGLKWAGUKTMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-methylphenyl)-N'-methyl-N'-(oxan-4-yl)butanediamide
• IUPAC传统名: N-(3-chloro-2-methylphenyl)-N'-methyl-N'-(oxan-4-yl)succinamide
• 别名: N'-(3-chloro-2-methylphenyl)-N-methyl-N-(tetrahydro-2H-pyran-4-yl)succinamide

理论计算性质

JChem

• Acid pKa: 14.023988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7548804
• LogD (pH = 7.4): 1.7548805
• Log P: 1.7548807
• 摩尔折射率: 91.7514 cm^3
• 极化性: 34.779312 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.34
• LOG S: -3.51
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5