3-methoxy-5-{[(2-methylphenyl)methyl](oxolan-2-ylmethyl)carbamoyl}benzoic acid

• ChemBase编号: 618323
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: N(C(=O)c1cc(C(=O)O)cc(c1)OC)(Cc1c(C)cccc1)CC1OCCC1
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)N(Cc1ccccc1C)CC1CCCO1
• InChI: InChI=1S/C22H25NO5/c1-15-6-3-4-7-16(15)13-23(14-19-8-5-9-28-19)21(24)17-10-18(22(25)26)12-20(11-17)27-2/h3-4,6-7,10-12,19H,5,8-9,13-14H2,1-2H3,(H,25,26)
• InChIKey: WZCCMUHZDRGZJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-5-{[(2-methylphenyl)methyl](oxolan-2-ylmethyl)carbamoyl}benzoic acid
• IUPAC传统名: 3-methoxy-5-{[(2-methylphenyl)methyl](oxolan-2-ylmethyl)carbamoyl}benzoic acid
• 别名: 3-methoxy-5-{[(2-methylbenzyl)(tetrahydrofuran-2-ylmethyl)amino]carbonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6458592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5765289
• LogD (pH = 7.4): 0.101150066
• Log P: 3.4276335
• 摩尔折射率: 106.5577 cm^3
• 极化性: 40.386658 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.95
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7