N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-4-(hydroxymethyl)benzamide

• ChemBase编号: 609547
• 分子式: C18H20ClNO3
• 平均质量: 333.8093
• 单一同位素质量: 333.11317119
• SMILES: C(=O)(N(Cc1c(ccc(c1)Cl)OC)CC)c1ccc(cc1)CO
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)CO)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C18H20ClNO3/c1-3-20(11-15-10-16(19)8-9-17(15)23-2)18(22)14-6-4-13(12-21)5-7-14/h4-10,21H,3,11-12H2,1-2H3
• InChIKey: QYMJTSJGBQRPRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-4-(hydroxymethyl)benzamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-4-(hydroxymethyl)benzamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N-ethyl-4-(hydroxymethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.891092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0315428
• LogD (pH = 7.4): 3.031543
• Log P: 3.031543
• 摩尔折射率: 92.3749 cm^3
• 极化性: 35.112835 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.25
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6