N'-(2-ethoxyphenyl)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}propanediamide

• ChemBase编号: 500865
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C1(NC(=O)CC(=O)Nc2c(OCC)cccc2)(CC1)Cc1cc(ccc1)C
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NC1(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C22H26N2O3/c1-3-27-19-10-5-4-9-18(19)23-20(25)14-21(26)24-22(11-12-22)15-17-8-6-7-16(2)13-17/h4-10,13H,3,11-12,14-15H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: LASRXTCMUYSGFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-ethoxyphenyl)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}propanediamide
• IUPAC传统名: N'-(2-ethoxyphenyl)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}propanediamide
• 别名: N-(2-ethoxyphenyl)-N'-[1-(3-methylbenzyl)cyclopropyl]malonamide

理论计算性质

JChem

• Acid pKa: 12.163089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6349437
• LogD (pH = 7.4): 3.6349366
• Log P: 3.6349437
• 摩尔折射率: 106.7054 cm^3
• 极化性: 40.612694 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 3.17
• LOG S: -4.58
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8