N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase编号: 504276
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N(Cc1c(ccs1)C)CCO
• Canonical SMILES: OCCN(C(=O)CCCn1cnc2c(c1=O)cccc2)Cc1sccc1C
• InChI: InChI=1S/C20H23N3O3S/c1-15-8-12-27-18(15)13-22(10-11-24)19(25)7-4-9-23-14-21-17-6-3-2-5-16(17)20(23)26/h2-3,5-6,8,12,14,24H,4,7,9-11,13H2,1H3
• InChIKey: WBBYFPHESLOVSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-4-(4-oxoquinazolin-3-yl)butanamide
• 别名: N-(2-hydroxyethyl)-N-[(3-methyl-2-thienyl)methyl]-4-(4-oxoquinazolin-3(4H)-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.573526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0510998
• LogD (pH = 7.4): 2.0531325
• Log P: 2.0531585
• 摩尔折射率: 107.7867 cm^3
• 极化性: 39.733982 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.69
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8