N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 617917
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: C(=O)(c1cc2c(OCCO2)cc1)NCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CNC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H17N3O3/c1-10-7-11(2)19-15(18-10)9-17-16(20)12-3-4-13-14(8-12)22-6-5-21-13/h3-4,7-8H,5-6,9H2,1-2H3,(H,17,20)
• InChIKey: WZBAWBWXTTWWMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.407145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0876656
• LogD (pH = 7.4): 1.0879638
• Log P: 1.0879676
• 摩尔折射率: 80.9611 cm^3
• 极化性: 30.66796 Å^3
• 极化表面积: 73.34 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: 1
• Log P: 1.52
• LOG S: -4.21
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 3