N-[4-({[2-(3,5-dimethylphenoxy)ethyl](methyl)carbamoyl}methyl)phenyl]cyclopropanecarboxamide

• ChemBase编号: 516074
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(C1CC1)Nc1ccc(CC(=O)N(CCOc2cc(cc(c2)C)C)C)cc1
• Canonical SMILES: CN(C(=O)Cc1ccc(cc1)NC(=O)C1CC1)CCOc1cc(C)cc(c1)C
• InChI: InChI=1S/C23H28N2O3/c1-16-12-17(2)14-21(13-16)28-11-10-25(3)22(26)15-18-4-8-20(9-5-18)24-23(27)19-6-7-19/h4-5,8-9,12-14,19H,6-7,10-11,15H2,1-3H3,(H,24,27)
• InChIKey: HGISMDUYZNNWGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[2-(3,5-dimethylphenoxy)ethyl](methyl)carbamoyl}methyl)phenyl]cyclopropanecarboxamide
• IUPAC传统名: N-[4-({[2-(3,5-dimethylphenoxy)ethyl](methyl)carbamoyl}methyl)phenyl]cyclopropanecarboxamide
• 别名: N-(4-{2-[[2-(3,5-dimethylphenoxy)ethyl](methyl)amino]-2-oxoethyl}phenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.0231695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9398026
• LogD (pH = 7.4): 3.9398024
• Log P: 3.9398026
• 摩尔折射率: 111.878 cm^3
• 极化性: 42.37487 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: 3.64
• LOG S: -5.08
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8