N-{[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(pyridin-3-yl)propanamide

• ChemBase编号: 582919
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: n12c(nnc1CCN(Cc1cc3c(OCCO3)cc1)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H28N6O3/c31-24(6-4-18-2-1-8-25-15-18)26-16-23-28-27-22-7-9-29(10-11-30(22)23)17-19-3-5-20-21(14-19)33-13-12-32-20/h1-3,5,8,14-15H,4,6-7,9-13,16-17H2,(H,26,31)
• InChIKey: HOZJXXVWLAAJQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.133533
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9365267
• LogD (pH = 7.4): -0.09770938
• Log P: 0.5146744
• 摩尔折射率: 124.706 cm^3
• 极化性: 47.29347 Å^3
• 极化表面积: 94.4 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: 8
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.52
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7