N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 393092
• 分子式: C13H23N5OS2
• 平均质量: 329.48462
• 单一同位素质量: 329.13440238
• SMILES: s1c(nnc1C)SCCNC(=O)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C13H23N5OS2/c1-11-15-16-13(21-11)20-9-4-14-12(19)10-18-6-3-5-17(2)7-8-18/h3-10H2,1-2H3,(H,14,19)
• InChIKey: NGZUQUVPHWHCBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8904915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2205744
• LogD (pH = 7.4): -1.4834882
• Log P: -0.25542104
• 摩尔折射率: 90.0034 cm^3
• 极化性: 34.06504 Å^3
• 极化表面积: 61.36 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: 1
• Log P: -0.3
• LOG S: -2.66
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6