2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 564304
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(=O)n(CC(=O)N(Cc2cscc2)CC2OCCC2)cccn1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)Cn1cccnc1=O
• InChI: InChI=1S/C16H19N3O3S/c20-15(11-18-6-2-5-17-16(18)21)19(9-13-4-8-23-12-13)10-14-3-1-7-22-14/h2,4-6,8,12,14H,1,3,7,9-11H2
• InChIKey: GEXKXDUGHUNBSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-2-(2-oxopyrimidin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(2-oxopyrimidin-1(2H)-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.164837
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61916643
• LogD (pH = 7.4): 0.61916655
• Log P: 0.61916655
• 摩尔折射率: 87.6488 cm^3
• 极化性: 33.27804 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.06
• LOG S: -2.99
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6