N-cyclohexyl-3-{[(dimethylcarbamoyl)(phenyl)methyl]amino}propanamide

• ChemBase编号: 775932
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(C(c1ccccc1)NCCC(=O)NC1CCCCC1)N(C)C
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C19H29N3O2/c1-22(2)19(24)18(15-9-5-3-6-10-15)20-14-13-17(23)21-16-11-7-4-8-12-16/h3,5-6,9-10,16,18,20H,4,7-8,11-14H2,1-2H3,(H,21,23)
• InChIKey: QWTBCKSEMYLWJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[(dimethylcarbamoyl)(phenyl)methyl]amino}propanamide
• IUPAC传统名: N-cyclohexyl-3-{[(dimethylcarbamoyl)(phenyl)methyl]amino}propanamide
• 别名: N-cyclohexyl-3-{[2-(dimethylamino)-2-oxo-1-phenylethyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 15.912512
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.40086553
• LogD (pH = 7.4): 1.2956452
• Log P: 1.7929438
• 摩尔折射率: 95.2686 cm^3
• 极化性: 37.478355 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.64
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7