2-(2-{2-amino-3-cyano-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-4-yl}phenoxy)acetic acid

• ChemBase编号: 573115
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(c(c2c(nc1N)CCCCC2)c1c(OCC(=O)O)cccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccccc1OCC(=O)O)CCCCC2
• InChI: InChI=1S/C19H19N3O3/c20-10-14-18(12-6-2-1-3-8-15(12)22-19(14)21)13-7-4-5-9-16(13)25-11-17(23)24/h4-5,7,9H,1-3,6,8,11H2,(H2,21,22)(H,23,24)
• InChIKey: QUPPTOFGVFEQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-amino-3-cyano-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-4-yl}phenoxy)acetic acid
• IUPAC传统名: 2-{2-amino-3-cyano-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-4-yl}phenoxyacetic acid
• 别名: [2-(2-amino-3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-4-yl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.0125773
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7229098
• LogD (pH = 7.4): -0.34737188
• Log P: 1.8517452
• 摩尔折射率: 93.98 cm^3
• 极化性: 36.54511 Å^3
• 极化表面积: 109.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.95
• LOG S: -4.9
• 极化表面积: 109.23 Å^2
• 可自由旋转的化学键: 4