N-(2-methylpropyl)-3-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 709483
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CCn1cnc2c(c1=O)cccc2)Cc1cscc1)C
• InChI: InChI=1S/C20H23N3O2S/c1-15(2)11-23(12-16-8-10-26-13-16)19(24)7-9-22-14-21-18-6-4-3-5-17(18)20(22)25/h3-6,8,10,13-15H,7,9,11-12H2,1-2H3
• InChIKey: HJQQSJQHBXASQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-3-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: N-(2-methylpropyl)-3-(4-oxoquinazolin-3-yl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: N-isobutyl-3-(4-oxoquinazolin-3(4H)-yl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.050637
• LogD (pH = 7.4): 3.0530114
• Log P: 3.0530417
• 摩尔折射率: 105.6583 cm^3
• 极化性: 39.170837 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.57
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7