N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 520635
• 分子式: C16H14ClN3O2S
• 平均质量: 347.81926
• 单一同位素质量: 347.04952538
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN(C(=O)Cn1c(=O)nccc1)C
• Canonical SMILES: O=C(N(Cc1sc2c(c1Cl)cccc2)C)Cn1cccnc1=O
• InChI: InChI=1S/C16H14ClN3O2S/c1-19(14(21)10-20-8-4-7-18-16(20)22)9-13-15(17)11-5-2-3-6-12(11)23-13/h2-8H,9-10H2,1H3
• InChIKey: KYFVJCDHLMKRKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[(3-chloro-1-benzothien-2-yl)methyl]-N-methyl-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.21581
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0326445
• LogD (pH = 7.4): 2.0326445
• Log P: 2.0326445
• 摩尔折射率: 90.2173 cm^3
• 极化性: 35.31114 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.37
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4