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

• ChemBase编号: 656026
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCN(CCc1ccccc1)C
• Canonical SMILES: CN(CCc1ccccc1)CCNC(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C18H26N6O/c1-23(13-10-15-7-3-2-4-8-15)14-11-19-18(25)16-9-5-6-12-24-17(16)20-21-22-24/h2-4,7-8,16H,5-6,9-14H2,1H3,(H,19,25)
• InChIKey: CLFRHVRQJMQSEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.481321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0902646
• LogD (pH = 7.4): 0.6630037
• Log P: 1.7751079
• 摩尔折射率: 110.4699 cm^3
• 极化性: 37.09623 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.27
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7