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

• ChemBase编号: 818521
• 分子式: C15H13N3O2S
• 平均质量: 299.34762
• 单一同位素质量: 299.07284767
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CN(C(=O)c1nc2ccccc2c(=O)[nH]1)Cc1cscc1
• InChI: InChI=1S/C15H13N3O2S/c1-18(8-10-6-7-21-9-10)15(20)13-16-12-5-3-2-4-11(12)14(19)17-13/h2-7,9H,8H2,1H3,(H,16,17,19)
• InChIKey: IFMCYMOFAMSKTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7630625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8762665
• LogD (pH = 7.4): 1.7429318
• Log P: 1.8783592
• 摩尔折射率: 82.5188 cm^3
• 极化性: 29.990656 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -3.13
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3