2-methoxy-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 388774
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C20H22N2O5/c1-24-16-10-18-17(26-6-7-27-18)9-13(16)11-21-19(23)14-8-12-4-3-5-15(12)22-20(14)25-2/h8-10H,3-7,11H2,1-2H3,(H,21,23)
• InChIKey: SUZKJZWIZCLPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.352259
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2276678
• LogD (pH = 7.4): 2.2282047
• Log P: 2.2282119
• 摩尔折射率: 99.1435 cm^3
• 极化性: 37.73254 Å^3
• 极化表面积: 78.91 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.65
• 极化表面积: 78.91 Å^2