3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 670586
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H21N3O4S/c21-15-3-6-19(17(23)18-15)7-4-16(22)20(10-13-5-9-25-12-13)11-14-2-1-8-24-14/h3,5-6,9,12,14H,1-2,4,7-8,10-11H2,(H,18,21,23)
• InChIKey: CROIGZYVSUVPOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64727116
• LogD (pH = 7.4): 0.6454334
• Log P: 0.6472947
• 摩尔折射率: 93.2387 cm^3
• 极化性: 35.64079 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.67
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 7