2-methoxy-5-{[(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amino]methyl}benzoic acid

• ChemBase编号: 668029
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1ccncc1)CC1OCCC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C20H24N2O4/c1-25-19-5-4-16(11-18(19)20(23)24)13-22(14-17-3-2-10-26-17)12-15-6-8-21-9-7-15/h4-9,11,17H,2-3,10,12-14H2,1H3,(H,23,24)
• InChIKey: MHNUAYWXNSGHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amino]methyl}benzoic acid
• IUPAC传统名: 2-methoxy-5-{[(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amino]methyl}benzoic acid
• 别名: 2-methoxy-5-{[(pyridin-4-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.0715744
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3820209
• LogD (pH = 7.4): -0.46760178
• Log P: -0.38125244
• 摩尔折射率: 99.0305 cm^3
• 极化性: 38.24535 Å^3
• 极化表面积: 71.89 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: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -1.99
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 8