N-(2-methylpropyl)-4-oxo-N-(thiophen-3-ylmethyl)-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 329926
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1nc2ccccc2c(=O)[nH]1)Cc1cscc1)C
• InChI: InChI=1S/C18H19N3O2S/c1-12(2)9-21(10-13-7-8-24-11-13)18(23)16-19-15-6-4-3-5-14(15)17(22)20-16/h3-8,11-12H,9-10H2,1-2H3,(H,19,20,22)
• InChIKey: BVTVTIPGHNFFMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-4-oxo-N-(thiophen-3-ylmethyl)-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-4-oxo-N-(thiophen-3-ylmethyl)-3H-quinazoline-2-carboxamide
• 别名: N-isobutyl-4-oxo-N-(3-thienylmethyl)-3,4-dihydroquinazoline-2-carboxamide

理论计算性质

JChem

• 极化性: 35.495018 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.7580543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.120533
• LogD (pH = 7.4): 2.9859397
• Log P: 3.1226623
• 摩尔折射率: 96.263 cm^3

Provided by Chembridge

• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.76