2-methoxy-N-[2-(4-methylmorpholin-2-yl)ethyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 375925
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCCC1OCCN(C1)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCC1OCCN(C1)C
• InChI: InChI=1S/C17H25N3O3/c1-20-8-9-23-13(11-20)6-7-18-16(21)14-10-12-4-3-5-15(12)19-17(14)22-2/h10,13H,3-9,11H2,1-2H3,(H,18,21)
• InChIKey: QECVPGIUTJRBFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.435075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62630045
• LogD (pH = 7.4): 0.85892075
• Log P: 1.0681484
• 摩尔折射率: 88.7395 cm^3
• 极化性: 33.828857 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.8
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5