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

• ChemBase编号: 843338
• 分子式: C15H21N3O2S3
• 平均质量: 371.54114
• 单一同位素质量: 371.07958993
• SMILES: s1c(nnc1C)SCCC(=O)N(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CCSc1nnc(s1)C)Cc1sccc1C
• InChI: InChI=1S/C15H21N3O2S3/c1-11-4-8-21-13(11)10-18(6-7-20-3)14(19)5-9-22-15-17-16-12(2)23-15/h4,8H,5-7,9-10H2,1-3H3
• InChIKey: IKNUXKSAZVCGPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: N-(2-methoxyethyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]propanamide
• 别名: N-(2-methoxyethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5392492
• LogD (pH = 7.4): 2.5392518
• Log P: 2.5392518
• 摩尔折射率: 98.0981 cm^3
• 极化性: 36.95188 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.69
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 9