N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 608643
• 分子式: C18H23N3OS2
• 平均质量: 361.52472
• 单一同位素质量: 361.12825437
• SMILES: C1(C(C1)(C)C)(CN(C(=O)CSc1sc(nn1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(CC1(CC1(C)C)c1ccccc1)C)CSc1nnc(s1)C
• InChI: InChI=1S/C18H23N3OS2/c1-13-19-20-16(24-13)23-10-15(22)21(4)12-18(11-17(18,2)3)14-8-6-5-7-9-14/h5-9H,10-12H2,1-4H3
• InChIKey: PWMGZILLLPCRFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 18.784107
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8703287
• LogD (pH = 7.4): 2.870331
• Log P: 2.870331
• 摩尔折射率: 101.3687 cm^3
• 极化性: 38.732334 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.73
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6