N-[(4-methoxynaphthalen-1-yl)methyl]-N-(propan-2-yl)-1,4-dioxane-2-carboxamide

• ChemBase编号: 331856
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: C(=O)(N(Cc1c2c(c(cc1)OC)cccc2)C(C)C)C1OCCOC1
• Canonical SMILES: COc1ccc(c2c1cccc2)CN(C(=O)C1COCCO1)C(C)C
• InChI: InChI=1S/C20H25NO4/c1-14(2)21(20(22)19-13-24-10-11-25-19)12-15-8-9-18(23-3)17-7-5-4-6-16(15)17/h4-9,14,19H,10-13H2,1-3H3
• InChIKey: WALFVBBLRIPEGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxynaphthalen-1-yl)methyl]-N-(propan-2-yl)-1,4-dioxane-2-carboxamide
• IUPAC传统名: N-isopropyl-N-[(4-methoxynaphthalen-1-yl)methyl]-1,4-dioxane-2-carboxamide
• 别名: N-isopropyl-N-[(4-methoxy-1-naphthyl)methyl]-1,4-dioxane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.045948
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5660596
• LogD (pH = 7.4): 2.5660596
• Log P: 2.5660596
• 摩尔折射率: 96.2259 cm^3
• 极化性: 38.78526 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.25
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5