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)-4-methylbenzamide

• ChemBase编号: 340237
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCn2c(CC1)nnc2CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C27H33N5O3/c1-19-3-6-22(7-4-19)27(33)28-11-9-25-29-30-26-10-12-31(13-14-32(25)26)17-20(2)15-21-5-8-23-24(16-21)35-18-34-23/h3-8,16,20H,9-15,17-18H2,1-2H3,(H,28,33)
• InChIKey: CRYNBYLACAGICM-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)-4-methylbenzamide
• 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)-4-methylbenzamide
• 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)-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.237908
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.26113987
• LogD (pH = 7.4): 1.974801
• Log P: 3.2663505
• 摩尔折射率: 136.5882 cm^3
• 极化性: 51.491993 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: 2.21
• LOG S: -5.38
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8