2-(2-{[methyl({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino]methyl}phenoxy)acetic acid

• ChemBase编号: 832010
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1n[nH]c(n1)c1cc(CN(Cc2c(OCC(=O)O)cccc2)C)ccc1
• Canonical SMILES: OC(=O)COc1ccccc1CN(Cc1cccc(c1)c1[nH]nnn1)C
• InChI: InChI=1S/C18H19N5O3/c1-23(11-15-6-2-3-8-16(15)26-12-17(24)25)10-13-5-4-7-14(9-13)18-19-21-22-20-18/h2-9H,10-12H2,1H3,(H,24,25)(H,19,20,21,22)
• InChIKey: ZZONKBWCRKASEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[methyl({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino]methyl}phenoxyacetic acid
• 别名: [2-({methyl[3-(1H-tetrazol-5-yl)benzyl]amino}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.3422904
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4307929
• LogD (pH = 7.4): -2.1545732
• Log P: -0.5240086
• 摩尔折射率: 109.1233 cm^3
• 极化性: 37.179626 Å^3
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.39
• LOG S: -5.89
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 8