N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 742022
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCC(Cc1occc1)CO
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C18H22N2O4/c1-23-18-15(9-13-4-2-6-16(13)20-18)17(22)19-10-12(11-21)8-14-5-3-7-24-14/h3,5,7,9,12,21H,2,4,6,8,10-11H2,1H3,(H,19,22)
• InChIKey: HJDKORYZBUIPDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.426761
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4796244
• LogD (pH = 7.4): 1.4801633
• Log P: 1.4801706
• 摩尔折射率: 89.9253 cm^3
• 极化性: 33.91232 Å^3
• 极化表面积: 84.59 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: 2
• Log P: 2.42
• LOG S: -3.68
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7