2-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(2-methoxy-5-methylphenyl)acetic acid

• ChemBase编号: 448511
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: c1(C(N2CCN(Cc3ccc(F)cc3)CCC2)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCCN(CC1)Cc1ccc(cc1)F)C(=O)O)C
• InChI: InChI=1S/C22H27FN2O3/c1-16-4-9-20(28-2)19(14-16)21(22(26)27)25-11-3-10-24(12-13-25)15-17-5-7-18(23)8-6-17/h4-9,14,21H,3,10-13,15H2,1-2H3,(H,26,27)
• InChIKey: IGUGLUCXAZIUIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(2-methoxy-5-methylphenyl)acetic acid
• IUPAC传统名: {4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}(2-methoxy-5-methylphenyl)acetic acid
• 别名: [4-(4-fluorobenzyl)-1,4-diazepan-1-yl](2-methoxy-5-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.2731316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9452672
• LogD (pH = 7.4): 0.99909234
• Log P: 1.0010064
• 摩尔折射率: 107.6795 cm^3
• 极化性: 41.419815 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -7.16
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6