N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 656969
• 分子式: C16H20ClN5OS
• 平均质量: 365.8809
• 单一同位素质量: 365.10770897
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCSCc1cc(Cl)ccc1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCSCc1cccc(c1)Cl
• InChI: InChI=1S/C16H20ClN5OS/c17-13-5-3-4-12(10-13)11-24-9-7-18-16(23)14-6-1-2-8-22-15(14)19-20-21-22/h3-5,10,14H,1-2,6-9,11H2,(H,18,23)
• InChIKey: YCNLOBJNDIXNRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-{2-[(3-chlorobenzyl)thio]ethyl}-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.567723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.760438
• LogD (pH = 7.4): 2.760438
• Log P: 2.760438
• 摩尔折射率: 109.6757 cm^3
• 极化性: 36.92904 Å^3
• 极化表面积: 72.7 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: 1.2
• LOG S: -2.89
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6