3-(2-{[(cyclopropylmethyl)(oxolan-2-ylmethyl)carbamoyl]amino}phenyl)-N,N-dimethylpropanamide

• ChemBase编号: 793565
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N(CC1CC1)CC1OCCC1)Nc1c(CCC(=O)N(C)C)cccc1
• Canonical SMILES: CN(C(=O)CCc1ccccc1NC(=O)N(CC1CCCO1)CC1CC1)C
• InChI: InChI=1S/C21H31N3O3/c1-23(2)20(25)12-11-17-6-3-4-8-19(17)22-21(26)24(14-16-9-10-16)15-18-7-5-13-27-18/h3-4,6,8,16,18H,5,7,9-15H2,1-2H3,(H,22,26)
• InChIKey: AGVGMZNABTYILD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[(cyclopropylmethyl)(oxolan-2-ylmethyl)carbamoyl]amino}phenyl)-N,N-dimethylpropanamide
• IUPAC传统名: 3-(2-{[cyclopropylmethyl(oxolan-2-ylmethyl)carbamoyl]amino}phenyl)-N,N-dimethylpropanamide
• 别名: 3-[2-({[(cyclopropylmethyl)(tetrahydrofuran-2-ylmethyl)amino]carbonyl}amino)phenyl]-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.120273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2466555
• LogD (pH = 7.4): 2.2466547
• Log P: 2.2466555
• 摩尔折射率: 107.112 cm^3
• 极化性: 40.7297 Å^3
• 极化表面积: 61.88 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: 1.14
• LOG S: -2.9
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8