{2,4,6-trimethyl-3-[({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}amino)methyl]phenyl}methyl acetate

• ChemBase编号: 596336
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n12c(nnc1CCCCC2)CNCc1c(c(c(cc1C)C)COC(=O)C)C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CNCc1nnc2n1CCCCC2)C
• InChI: InChI=1S/C21H30N4O2/c1-14-10-15(2)19(13-27-17(4)26)16(3)18(14)11-22-12-21-24-23-20-8-6-5-7-9-25(20)21/h10,22H,5-9,11-13H2,1-4H3
• InChIKey: KKLBWTMRVKMUIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2,4,6-trimethyl-3-[({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}amino)methyl]phenyl}methyl acetate
• IUPAC传统名: {2,4,6-trimethyl-3-[({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}amino)methyl]phenyl}methyl acetate
• 别名: 2,4,6-trimethyl-3-{[(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)amino]methyl}benzyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1310146
• LogD (pH = 7.4): 2.6713262
• Log P: 2.9272335
• 摩尔折射率: 108.9423 cm^3
• 极化性: 40.95938 Å^3
• 极化表面积: 69.04 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: 1.86
• LOG S: -2.48
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7