N-[3-({[(2-chlorophenyl)methyl](2-hydroxyethyl)carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 322005
• 分子式: C20H23ClN2O4
• 平均质量: 390.86062
• 单一同位素质量: 390.13463491
• SMILES: C(=O)(N(Cc1c(Cl)cccc1)CCO)COc1cc(NC(=O)CC)ccc1
• Canonical SMILES: OCCN(C(=O)COc1cccc(c1)NC(=O)CC)Cc1ccccc1Cl
• InChI: InChI=1S/C20H23ClN2O4/c1-2-19(25)22-16-7-5-8-17(12-16)27-14-20(26)23(10-11-24)13-15-6-3-4-9-18(15)21/h3-9,12,24H,2,10-11,13-14H2,1H3,(H,22,25)
• InChIKey: VCHRAFKFLHDLCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(2-chlorophenyl)methyl](2-hydroxyethyl)carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[3-({[(2-chlorophenyl)methyl](2-hydroxyethyl)carbamoyl}methoxy)phenyl]propanamide
• 别名: N-(3-{2-[(2-chlorobenzyl)(2-hydroxyethyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.7841015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5106294
• LogD (pH = 7.4): 2.5106292
• Log P: 2.5106294
• 摩尔折射率: 105.421 cm^3
• 极化性: 40.249073 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.71
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9