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

• ChemBase编号: 389511
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C1(OCCCC1)C
• Canonical SMILES: O=C(C1(C)CCCCO1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H25N3O2/c1-12-15(14-5-7-18-9-13(14)10-19-12)11-20-16(21)17(2)6-3-4-8-22-17/h10,18H,3-9,11H2,1-2H3,(H,20,21)
• InChIKey: FWSSOSRWRKKLCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.926733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2780864
• LogD (pH = 7.4): -0.7458482
• Log P: 0.7507627
• 摩尔折射率: 86.0214 cm^3
• 极化性: 33.335094 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.27
• LOG S: -1.19
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3