N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 443197
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(=O)[nH]c(cc1C(=O)NCC1c2c(CCO1)cccc2)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)NCC1OCCc2c1cccc2)C
• InChI: InChI=1S/C19H23N3O3/c1-12(2)9-14-10-16(22-19(24)21-14)18(23)20-11-17-15-6-4-3-5-13(15)7-8-25-17/h3-6,10,12,17H,7-9,11H2,1-2H3,(H,20,23)(H,21,22,24)
• InChIKey: ZOBYSHUEHGSZOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-6-isobutyl-2-oxo-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.627906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2193036
• LogD (pH = 7.4): 2.2170632
• Log P: 2.2193322
• 摩尔折射率: 96.1977 cm^3
• 极化性: 36.331593 Å^3
• 极化表面积: 79.79 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: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.88
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5