1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}azepane-2-carboxamide

• ChemBase编号: 686464
• 分子式: C14H24N4OS2
• 平均质量: 328.49656
• 单一同位素质量: 328.13915341
• SMILES: s1c(nnc1C)SCCCNC(=O)C1N(C)CCCCC1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C14H24N4OS2/c1-11-16-17-14(21-11)20-10-6-8-15-13(19)12-7-4-3-5-9-18(12)2/h12H,3-10H2,1-2H3,(H,15,19)
• InChIKey: ISOJFLFVNDQJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}azepane-2-carboxamide
• 别名: 1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.907919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1684979
• LogD (pH = 7.4): 0.60254705
• Log P: 1.5602579
• 摩尔折射率: 90.2876 cm^3
• 极化性: 34.369904 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.21
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6