(1S,2R)-N1-[(4-ethylphenyl)methyl]-N1-(2-methoxyethyl)-N2-methylcyclohexane-1,2-dicarboxamide

• ChemBase编号: 699212
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NC)CCCC1)N(Cc1ccc(cc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)[C@H]1CCCC[C@H]1C(=O)NC)Cc1ccc(cc1)CC
• InChI: InChI=1S/C21H32N2O3/c1-4-16-9-11-17(12-10-16)15-23(13-14-26-3)21(25)19-8-6-5-7-18(19)20(24)22-2/h9-12,18-19H,4-8,13-15H2,1-3H3,(H,22,24)/t18-,19+/m1/s1
• InChIKey: SYMIZUCVKYTJHY-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1-[(4-ethylphenyl)methyl]-N1-(2-methoxyethyl)-N2-methylcyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1-[(4-ethylphenyl)methyl]-N1-(2-methoxyethyl)-N2-methylcyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N-(4-ethylbenzyl)-N-(2-methoxyethyl)-N'-methylcyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.974956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.805531
• LogD (pH = 7.4): 2.8055317
• Log P: 2.8055317
• 摩尔折射率: 103.7186 cm^3
• 极化性: 40.25034 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.8
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8