N-[(5-methylthiophen-2-yl)methyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 389937
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(C(=O)N(Cc1sc(cc1)C)CC=C)C
• Canonical SMILES: C=CCN(C(=O)C(n1cnc2c(c1=O)cccc2)C)Cc1ccc(s1)C
• InChI: InChI=1S/C20H21N3O2S/c1-4-11-22(12-16-10-9-14(2)26-16)19(24)15(3)23-13-21-18-8-6-5-7-17(18)20(23)25/h4-10,13,15H,1,11-12H2,2-3H3
• InChIKey: ORARGDJOJMVMBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-N-[(5-methyl-2-thienyl)methyl]-2-(4-oxoquinazolin-3(4H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 17.28982
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6488948
• LogD (pH = 7.4): 3.6500256
• Log P: 3.6500401
• 摩尔折射率: 105.7117 cm^3
• 极化性: 38.850246 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: 3.21
• LOG S: -4.62
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6