N-[(3-hydroxypyrrolidin-3-yl)methyl]-2,3,4-trimethoxybenzamide

• ChemBase编号: 709736
• 分子式: C15H22N2O5
• 平均质量: 310.34558
• 单一同位素质量: 310.15287181
• SMILES: c1(c(c(c(cc1)OC)OC)OC)C(=O)NCC1(CCNC1)O
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NCC1(O)CNCC1
• InChI: InChI=1S/C15H22N2O5/c1-20-11-5-4-10(12(21-2)13(11)22-3)14(18)17-9-15(19)6-7-16-8-15/h4-5,16,19H,6-9H2,1-3H3,(H,17,18)
• InChIKey: ZPRQSAXNIUZSIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-2,3,4-trimethoxybenzamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-2,3,4-trimethoxybenzamide
• 别名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-2,3,4-trimethoxybenzamide

理论计算性质

Provided by Chembridge

• LOG S: -2.06
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 3
• Log P: -0.84

JChem

• 摩尔折射率: 80.8956 cm^3
• 极化性: 31.405357 Å^3
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.655031
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8413177
• LogD (pH = 7.4): -3.4343598
• Log P: -0.60798645