4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-oxo-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 346890
• 分子式: C18H20N6O4
• 平均质量: 384.3892
• 单一同位素质量: 384.15460315
• SMILES: C1(=C(NC(=O)NC1c1cc2c(OCCO2)cc1)C)C(=O)NCCn1nncc1
• Canonical SMILES: O=C1NC(=C(C(N1)c1ccc2c(c1)OCCO2)C(=O)NCCn1nncc1)C
• InChI: InChI=1S/C18H20N6O4/c1-11-15(17(25)19-4-6-24-7-5-20-23-24)16(22-18(26)21-11)12-2-3-13-14(10-12)28-9-8-27-13/h2-3,5,7,10,16H,4,6,8-9H2,1H3,(H,19,25)(H2,21,22,26)
• InChIKey: UILAZSZOZISPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-oxo-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-oxo-N-[2-(1,2,3-triazol-1-yl)ethyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-oxo-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.501824
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.71716994
• LogD (pH = 7.4): -0.71716505
• Log P: -0.7171619
• 摩尔折射率: 110.9419 cm^3
• 极化性: 37.57988 Å^3
• 极化表面积: 119.4 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: 6
• 质子供体: 3
• Log P: 0.42
• LOG S: -2.36
• 极化表面积: 119.4 Å^2
• 可自由旋转的化学键: 5