N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 761098
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H17N3O4/c1-10-18-8-12(16(21)19-10)15(20)17-7-6-11-9-22-13-4-2-3-5-14(13)23-11/h2-5,8,11H,6-7,9H2,1H3,(H,17,20)(H,18,19,21)
• InChIKey: YXMXNGKJJOTZEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.34
• LOG S: -2.64
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 83.1982 cm^3
• 极化性: 31.397272 Å^3
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.948078
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9277008
• LogD (pH = 7.4): 1.9275868
• Log P: 1.9277062