N-butyl-3-methyl-4-oxo-N-(thiophen-3-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 363023
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(Cc1cscc1)CCCC)cc2
• Canonical SMILES: CCCCN(C(=O)c1ccc2c(c1)ncn(c2=O)C)Cc1cscc1
• InChI: InChI=1S/C19H21N3O2S/c1-3-4-8-22(11-14-7-9-25-12-14)18(23)15-5-6-16-17(10-15)20-13-21(2)19(16)24/h5-7,9-10,12-13H,3-4,8,11H2,1-2H3
• InChIKey: HPUAXDAILLGTOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-methyl-4-oxo-N-(thiophen-3-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-butyl-3-methyl-4-oxo-N-(thiophen-3-ylmethyl)quinazoline-7-carboxamide
• 别名: N-butyl-3-methyl-4-oxo-N-(3-thienylmethyl)-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0748835
• LogD (pH = 7.4): 3.07522
• Log P: 3.0752244
• 摩尔折射率: 102.2599 cm^3
• 极化性: 37.11852 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.07
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6