2-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}benzoic acid

• ChemBase编号: 834310
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(c1c(CN(Cc2ncccc2)CC2OCCC2)cccc1)O
• Canonical SMILES: OC(=O)c1ccccc1CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H22N2O3/c22-19(23)18-9-2-1-6-15(18)12-21(14-17-8-5-11-24-17)13-16-7-3-4-10-20-16/h1-4,6-7,9-10,17H,5,8,11-14H2,(H,22,23)
• InChIKey: UVVPWOQLPKMWOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}benzoic acid
• IUPAC传统名: 2-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}benzoic acid
• 别名: 2-{[(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.336537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.074091345
• LogD (pH = 7.4): -0.3945265
• Log P: -0.07427333
• 摩尔折射率: 92.0451 cm^3
• 极化性: 35.72059 Å^3
• 极化表面积: 62.66 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: 2.32
• LOG S: -2.27
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7