4-methoxy-N-(2-{7-[(8-methoxyquinolin-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

• ChemBase编号: 476447
• 分子式: C27H30N6O3
• 平均质量: 486.5655
• 单一同位素质量: 486.23793885
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1nc3c(OC)cccc3cc1)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C27H30N6O3/c1-35-22-10-7-20(8-11-22)27(34)28-14-12-24-30-31-25-13-15-32(16-17-33(24)25)18-21-9-6-19-4-3-5-23(36-2)26(19)29-21/h3-11H,12-18H2,1-2H3,(H,28,34)
• InChIKey: KHWMZPIVOBPBBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-{7-[(8-methoxyquinolin-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• IUPAC传统名: 4-methoxy-N-(2-{7-[(8-methoxyquinolin-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• 别名: 4-methoxy-N-(2-{7-[(8-methoxy-2-quinolinyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.072066
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.045761093
• LogD (pH = 7.4): 1.6468003
• Log P: 1.955277
• 摩尔折射率: 138.278 cm^3
• 极化性: 53.461094 Å^3
• 极化表面积: 94.4 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: 8
• 质子供体: 1
• Log P: 1.41
• LOG S: -5.08
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6