N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase编号: 669232
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CCn1cnc2c(c1=O)cccc2)Cc1sccc1C
• InChI: InChI=1S/C20H23N3O3S/c1-15-8-12-27-18(15)13-22(10-11-26-2)19(24)7-9-23-14-21-17-6-4-3-5-16(17)20(23)25/h3-6,8,12,14H,7,9-11,13H2,1-2H3
• InChIKey: UHFNYPRYOGRSGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.405219
• LogD (pH = 7.4): 2.4075935
• Log P: 2.4076238
• 摩尔折射率: 107.7829 cm^3
• 极化性: 39.804623 Å^3
• 极化表面积: 62.21 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.14
• 极化表面积: 64.43 Å^2