3-(4-methyl-1,3-thiazol-5-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide

• ChemBase编号: 582915
• 分子式: C16H20N2OS2
• 平均质量: 320.4728
• 单一同位素质量: 320.10170527
• SMILES: c1(c2c(sc1)CCCC2)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCc1csc2c1CCCC2
• InChI: InChI=1S/C16H20N2OS2/c1-11-14(21-10-18-11)6-7-16(19)17-8-12-9-20-15-5-3-2-4-13(12)15/h9-10H,2-8H2,1H3,(H,17,19)
• InChIKey: QSQLDHHZUFPOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.346947
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.484174
• LogD (pH = 7.4): 3.484503
• Log P: 3.4845073
• 摩尔折射率: 87.5622 cm^3
• 极化性: 33.17243 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.02
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5