N'-(2H-1,3-benzodioxol-5-ylmethyl)-N'-(pentan-3-yl)-N-(1,3,4-thiadiazol-2-yl)ethanediamide

• ChemBase编号: 517542
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: C(=O)(C(=O)Nc1scnn1)N(Cc1cc2c(OCO2)cc1)C(CC)CC
• Canonical SMILES: CCC(N(C(=O)C(=O)Nc1nncs1)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C17H20N4O4S/c1-3-12(4-2)21(16(23)15(22)19-17-20-18-9-26-17)8-11-5-6-13-14(7-11)25-10-24-13/h5-7,9,12H,3-4,8,10H2,1-2H3,(H,19,20,22)
• InChIKey: IYAKNVGHGKJSDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2H-1,3-benzodioxol-5-ylmethyl)-N'-(pentan-3-yl)-N-(1,3,4-thiadiazol-2-yl)ethanediamide
• IUPAC传统名: N'-(2H-1,3-benzodioxol-5-ylmethyl)-N'-(pentan-3-yl)-N-(1,3,4-thiadiazol-2-yl)ethanediamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-(1-ethylpropyl)-N'-1,3,4-thiadiazol-2-ylethanediamide

理论计算性质

JChem

• Acid pKa: 9.622741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.436359
• LogD (pH = 7.4): 2.433927
• Log P: 2.4363904
• 摩尔折射率: 97.7309 cm^3
• 极化性: 36.56596 Å^3
• 极化表面积: 93.65 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: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.9
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 7