3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 719310
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CCn1c(C)cc(nc1=O)C)Cc1cccs1
• InChI: InChI=1S/C17H23N3O3S/c1-13-11-14(2)20(17(22)18-13)7-6-16(21)19(8-9-23-3)12-15-5-4-10-24-15/h4-5,10-11H,6-9,12H2,1-3H3
• InChIKey: VXZORLSXFCJLBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-(2-methoxyethyl)-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9812017
• LogD (pH = 7.4): 0.981202
• Log P: 0.981202
• 摩尔折射率: 95.2167 cm^3
• 极化性: 35.82818 Å^3
• 极化表面积: 62.21 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: 0
• Log P: 1.52
• LOG S: -3.04
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8