N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 485828
• 分子式: C19H25N3OS2
• 平均质量: 375.5513
• 单一同位素质量: 375.14390444
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)c1cnc(s1)CN1CCCC1)C
• InChI: InChI=1S/C19H25N3OS2/c1-15-5-7-16(8-6-15)24-12-11-21(2)19(23)17-13-20-18(25-17)14-22-9-3-4-10-22/h5-8,13H,3-4,9-12,14H2,1-2H3
• InChIKey: ZVEOJZCVZHGDQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1126668
• LogD (pH = 7.4): 3.113297
• Log P: 3.166505
• 摩尔折射率: 107.4253 cm^3
• 极化性: 40.886055 Å^3
• 极化表面积: 36.44 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: 2.95
• LOG S: -4.46
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7