4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1H-imidazol-2-ylmethyl)-N,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 851901
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: C1(=C(NC(=O)NC1c1cc2c(OCCO2)cc1)C)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1ccc2c(c1)OCCO2)C(=O)N(Cc1ncc[nH]1)C)C
• InChI: InChI=1S/C19H21N5O4/c1-11-16(18(25)24(2)10-15-20-5-6-21-15)17(23-19(26)22-11)12-3-4-13-14(9-12)28-8-7-27-13/h3-6,9,17H,7-8,10H2,1-2H3,(H,20,21)(H2,22,23,26)
• InChIKey: SDGWPHBZZFRITM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1H-imidazol-2-ylmethyl)-N,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1H-imidazol-2-ylmethyl)-N,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1H-imidazol-2-ylmethyl)-N,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.285481
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2932739
• LogD (pH = 7.4): -0.6877322
• Log P: -0.6630214
• 摩尔折射率: 101.3836 cm^3
• 极化性: 38.421543 Å^3
• 极化表面积: 108.58 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: 5
• 质子供体: 3
• Log P: 0.36
• LOG S: -2.3
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 4