N-(butan-2-yl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 680856
• 分子式: C15H21N3OS3
• 平均质量: 355.54174
• 单一同位素质量: 355.08467531
• SMILES: s1c(nnc1C)SCCC(=O)N(Cc1cscc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)CCSc1nnc(s1)C)Cc1cscc1)C
• InChI: InChI=1S/C15H21N3OS3/c1-4-11(2)18(9-13-5-7-20-10-13)14(19)6-8-21-15-17-16-12(3)22-15/h5,7,10-11H,4,6,8-9H2,1-3H3
• InChIKey: LEJKLPDCWAHLRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(sec-butyl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: N-(sec-butyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2362692
• LogD (pH = 7.4): 3.2362719
• Log P: 3.2362719
• 摩尔折射率: 95.9207 cm^3
• 极化性: 36.302437 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.04
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 8