2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}acetamide

• ChemBase编号: 715664
• 分子式: C18H21N5OS2
• 平均质量: 387.52224
• 单一同位素质量: 387.11875232
• SMILES: s1c(nnc1N)SCC(=O)NCc1cc2c3c([nH]c2cc1)CCCCC3
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCc1ccc2c(c1)c1CCCCCc1[nH]2
• InChI: InChI=1S/C18H21N5OS2/c19-17-22-23-18(26-17)25-10-16(24)20-9-11-6-7-15-13(8-11)12-4-2-1-3-5-14(12)21-15/h6-8,21H,1-5,9-10H2,(H2,19,22)(H,20,24)
• InChIKey: XLKHZGKRWISYNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.318177
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9836159
• LogD (pH = 7.4): 2.9836175
• Log P: 2.9836175
• 摩尔折射率: 108.56 cm^3
• 极化性: 41.299953 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.79
• LOG S: -5.11
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5