N-{1-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3,5-dimethylbenzamide

• ChemBase编号: 768894
• 分子式: C29H37N5O2
• 平均质量: 487.63638
• 单一同位素质量: 487.29472545
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(OCC3)cc1)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)CCO2)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C29H37N5O2/c1-19(2)13-25(30-29(35)24-15-20(3)14-21(4)16-24)28-32-31-27-7-9-33(10-11-34(27)28)18-22-5-6-26-23(17-22)8-12-36-26/h5-6,14-17,19,25H,7-13,18H2,1-4H3,(H,30,35)
• InChIKey: IAXXHIIFXCHZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3,5-dimethylbenzamide
• IUPAC传统名: N-{1-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3,5-dimethylbenzamide
• 别名: N-{1-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.081413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1699336
• LogD (pH = 7.4): 3.917631
• Log P: 4.526415
• 摩尔折射率: 145.2758 cm^3
• 极化性: 54.41317 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 4.1
• LOG S: -6.76
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6