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

• ChemBase编号: 666329
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: n12c(nnc1CCNC(=O)c1c(cc(cc1)C)C)CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCn2c(CC1)nnc2CCNC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C28H35N5O3/c1-19-4-6-23(21(3)14-19)28(34)29-10-8-26-30-31-27-9-11-32(12-13-33(26)27)17-20(2)15-22-5-7-24-25(16-22)36-18-35-24/h4-7,14,16,20H,8-13,15,17-18H2,1-3H3,(H,29,34)
• InChIKey: HPNZRGWIFPHHTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.561928
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.77456117
• LogD (pH = 7.4): 2.4882224
• Log P: 3.779772
• 摩尔折射率: 141.6294 cm^3
• 极化性: 53.256187 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.76
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8