2-({ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)benzoic acid

• ChemBase编号: 679222
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(nnc(o1)CC)CN(Cc1c(C(=O)O)cccc1)CC
• Canonical SMILES: CCN(Cc1ccccc1C(=O)O)Cc1nnc(o1)CC
• InChI: InChI=1S/C15H19N3O3/c1-3-13-16-17-14(21-13)10-18(4-2)9-11-7-5-6-8-12(11)15(19)20/h5-8H,3-4,9-10H2,1-2H3,(H,19,20)
• InChIKey: VTVOCAWBTYJWFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)benzoic acid
• IUPAC传统名: 2-({ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)benzoic acid
• 别名: 2-({ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.325606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.063492
• LogD (pH = 7.4): -1.5303957
• Log P: -1.058907
• 摩尔折射率: 80.5383 cm^3
• 极化性: 29.873768 Å^3
• 极化表面积: 79.46 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: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.51
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7