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-methoxybenzamide

• ChemBase编号: 420914
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)CC(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C27H33N5O4/c1-19(15-20-3-8-23-24(16-20)36-18-35-23)17-31-12-10-26-30-29-25(32(26)14-13-31)9-11-28-27(33)21-4-6-22(34-2)7-5-21/h3-8,16,19H,9-15,17-18H2,1-2H3,(H,28,33)
• InChIKey: IWIHZSGUEBWSHC-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-methoxybenzamide
• 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-methoxybenzamide
• 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-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 15.072067
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.40995282
• LogD (pH = 7.4): 1.3037083
• Log P: 2.595258
• 摩尔折射率: 138.0102 cm^3
• 极化性: 52.256546 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.67
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 8