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

• ChemBase编号: 656612
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H27N3O2/c1-12-16(15-4-6-19-9-14(15)10-20-12)11-21-17(22)13-5-7-23-18(2,3)8-13/h10,13,19H,4-9,11H2,1-3H3,(H,21,22)
• InChIKey: WAYKLMQFANMQFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.483475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4808972
• LogD (pH = 7.4): -0.9486596
• Log P: 0.5479534
• 摩尔折射率: 90.7751 cm^3
• 极化性: 35.17543 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: 0.09
• LOG S: -1.6
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3