N-[3-(3-methylbenzamido)phenyl]-1,4-dioxane-2-carboxamide

• ChemBase编号: 780089
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: C(=O)(C1OCCOC1)Nc1cc(NC(=O)c2cc(ccc2)C)ccc1
• Canonical SMILES: Cc1cccc(c1)C(=O)Nc1cccc(c1)NC(=O)C1OCCOC1
• InChI: InChI=1S/C19H20N2O4/c1-13-4-2-5-14(10-13)18(22)20-15-6-3-7-16(11-15)21-19(23)17-12-24-8-9-25-17/h2-7,10-11,17H,8-9,12H2,1H3,(H,20,22)(H,21,23)
• InChIKey: VYHIUSHRZWEMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methylbenzamido)phenyl]-1,4-dioxane-2-carboxamide
• IUPAC传统名: N-[3-(3-methylbenzamido)phenyl]-1,4-dioxane-2-carboxamide
• 别名: N-{3-[(3-methylbenzoyl)amino]phenyl}-1,4-dioxane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.35336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6355965
• LogD (pH = 7.4): 2.635592
• Log P: 2.6355968
• 摩尔折射率: 96.7689 cm^3
• 极化性: 35.77193 Å^3
• 极化表面积: 76.66 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: 1.61
• LOG S: -3.05
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4