N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,4-dioxane-2-carboxamide

• ChemBase编号: 722813
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C1OCCOC1
• Canonical SMILES: O=C(C1COCCO1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C15H21N3O3/c1-10-13(12-2-3-16-6-11(12)7-17-10)8-18-15(19)14-9-20-4-5-21-14/h7,14,16H,2-6,8-9H2,1H3,(H,18,19)
• InChIKey: ZUSICYPNPCTCKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,4-dioxane-2-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,4-dioxane-2-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,4-dioxane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.729002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7797189
• LogD (pH = 7.4): -2.2474806
• Log P: -0.75086975
• 摩尔折射率: 78.2406 cm^3
• 极化性: 30.369793 Å^3
• 极化表面积: 72.48 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: 5
• 质子供体: 2
• Log P: -1.33
• LOG S: -0.2
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 3