N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 324400
• 分子式: C16H17N3O3S2
• 平均质量: 363.45448
• 单一同位素质量: 363.07113342
• SMILES: s1c(nnc1C)SCC(=O)N(C1CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)OCO2)CSc1nnc(s1)C
• InChI: InChI=1S/C16H17N3O3S2/c1-10-17-18-16(24-10)23-8-15(20)19(12-3-4-12)7-11-2-5-13-14(6-11)22-9-21-13/h2,5-6,12H,3-4,7-9H2,1H3
• InChIKey: YNZUHCQKAIKGPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.676825
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8041515
• LogD (pH = 7.4): 1.8041538
• Log P: 1.8041538
• 摩尔折射率: 93.5006 cm^3
• 极化性: 35.745834 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.86
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6