3-{ethyl[(1-ethylpyrrolidin-3-yl)methyl]carbamoyl}-5-methoxybenzoic acid

• ChemBase编号: 840661
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C(=O)(c1cc(C(=O)O)cc(c1)OC)N(CC1CN(CC1)CC)CC
• Canonical SMILES: CCN1CCC(C1)CN(C(=O)c1cc(OC)cc(c1)C(=O)O)CC
• InChI: InChI=1S/C18H26N2O4/c1-4-19-7-6-13(11-19)12-20(5-2)17(21)14-8-15(18(22)23)10-16(9-14)24-3/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,23)
• InChIKey: POZMLBIXLDPYAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{ethyl[(1-ethylpyrrolidin-3-yl)methyl]carbamoyl}-5-methoxybenzoic acid
• IUPAC传统名: 3-{ethyl[(1-ethylpyrrolidin-3-yl)methyl]carbamoyl}-5-methoxybenzoic acid
• 别名: 3-({ethyl[(1-ethylpyrrolidin-3-yl)methyl]amino}carbonyl)-5-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6261227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.165859
• LogD (pH = 7.4): -1.1672626
• Log P: -1.1627653
• 摩尔折射率: 93.7157 cm^3
• 极化性: 35.392815 Å^3
• 极化表面积: 70.08 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: 2.66
• LOG S: -3.91
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7