2-methoxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

• ChemBase编号: 595375
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)COC
• Canonical SMILES: COCC(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C13H19N3O2/c1-9-12(7-16-13(17)8-18-2)11-3-4-14-5-10(11)6-15-9/h6,14H,3-5,7-8H2,1-2H3,(H,16,17)
• InChIKey: AUHXWUQPEHKURB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-methoxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• 别名: 2-methoxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.073541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.773175
• LogD (pH = 7.4): -2.240937
• Log P: -0.74432564
• 摩尔折射率: 69.4208 cm^3
• 极化性: 26.703705 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.25
• LOG S: 0.04
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4