3-chloro-4-[3-(morpholin-4-ylmethyl)phenyl]benzoic acid

• ChemBase编号: 383321
• 分子式: C18H18ClNO3
• 平均质量: 331.79342
• 单一同位素质量: 331.09752112
• SMILES: c1(c(cc(C(=O)O)cc1)Cl)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: Clc1cc(ccc1c1cccc(c1)CN1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H18ClNO3/c19-17-11-15(18(21)22)4-5-16(17)14-3-1-2-13(10-14)12-20-6-8-23-9-7-20/h1-5,10-11H,6-9,12H2,(H,21,22)
• InChIKey: MHQAYRUQWXRPMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[3-(morpholin-4-ylmethyl)phenyl]benzoic acid
• IUPAC传统名: 3-chloro-4-[3-(morpholin-4-ylmethyl)phenyl]benzoic acid
• 别名: 2-chloro-3'-(morpholin-4-ylmethyl)biphenyl-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.885897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9822083
• LogD (pH = 7.4): 0.636627
• Log P: 0.9705734
• 摩尔折射率: 90.8724 cm^3
• 极化性: 36.161716 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.69
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4