N-(2-hydroxyethyl)-3-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 652124
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(Cc1c(ccs1)C)CCO)cc2
• Canonical SMILES: OCCN(C(=O)c1ccc2c(c1)ncn(c2=O)C)Cc1sccc1C
• InChI: InChI=1S/C18H19N3O3S/c1-12-5-8-25-16(12)10-21(6-7-22)17(23)13-3-4-14-15(9-13)19-11-20(2)18(14)24/h3-5,8-9,11,22H,6-7,10H2,1-2H3
• InChIKey: SYTDMPKNSGRCSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxoquinazoline-7-carboxamide
• 别名: N-(2-hydroxyethyl)-3-methyl-N-[(3-methyl-2-thienyl)methyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7067437
• LogD (pH = 7.4): 1.7070799
• Log P: 1.7070842
• 摩尔折射率: 99.5039 cm^3
• 极化性: 35.85557 Å^3
• 极化表面积: 73.21 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: 1
• Log P: 0.33
• LOG S: -3.4
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5