ethyl 4-(3-{[(2-methoxyphenyl)formamido]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate

• ChemBase编号: 629049
• 分子式: C23H32N6O4
• 平均质量: 456.53798
• 单一同位素质量: 456.24850353
• SMILES: n12c(nnc1CCN(C1CCN(C(=O)OCC)CC1)CC2)CNC(=O)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1OC
• InChI: InChI=1S/C23H32N6O4/c1-3-33-23(31)28-11-8-17(9-12-28)27-13-10-20-25-26-21(29(20)15-14-27)16-24-22(30)18-6-4-5-7-19(18)32-2/h4-7,17H,3,8-16H2,1-2H3,(H,24,30)
• InChIKey: AKJOKANCINHJRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-{[(2-methoxyphenyl)formamido]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-{[(2-methoxyphenyl)formamido]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate
• 别名: ethyl 4-(3-{[(2-methoxybenzoyl)amino]methyl}-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.993462
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3460839
• LogD (pH = 7.4): -0.5795768
• Log P: 0.14213543
• 摩尔折射率: 125.1982 cm^3
• 极化性: 47.0177 Å^3
• 极化表面积: 101.82 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: 8
• 质子供体: 1
• Log P: 0.4
• LOG S: -4.93
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 4