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

• ChemBase编号: 646457
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c12n(nnn1)CCCCC2C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H24N6O2/c1-14-7-5-8-15(2)18(14)29-21-16(9-6-11-22-21)13-23-20(28)17-10-3-4-12-27-19(17)24-25-26-27/h5-9,11,17H,3-4,10,12-13H2,1-2H3,(H,23,28)
• InChIKey: LTKGTWDVDGYFDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.780342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3716524
• LogD (pH = 7.4): 3.3717165
• Log P: 3.3717172
• 摩尔折射率: 122.1756 cm^3
• 极化性: 41.252 Å^3
• 极化表面积: 94.82 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: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.24
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5