N-cyclopentyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 676822
• 分子式: C17H23N3OS3
• 平均质量: 381.57902
• 单一同位素质量: 381.10032537
• SMILES: s1c(nnc1C)SCCC(=O)N(Cc1c(ccs1)C)C1CCCC1
• Canonical SMILES: Cc1nnc(s1)SCCC(=O)N(C1CCCC1)Cc1sccc1C
• InChI: InChI=1S/C17H23N3OS3/c1-12-7-9-22-15(12)11-20(14-5-3-4-6-14)16(21)8-10-23-17-19-18-13(2)24-17/h7,9,14H,3-6,8,10-11H2,1-2H3
• InChIKey: LVBUIYKRWSPTAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]propanamide
• 别名: N-cyclopentyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-[(3-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9409266
• LogD (pH = 7.4): 3.9409292
• Log P: 3.9409292
• 摩尔折射率: 103.4678 cm^3
• 极化性: 39.173477 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.7
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7