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

• ChemBase编号: 359346
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(OCO3)cc1)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCO2)NC(=O)c1ccco1
• InChI: InChI=1S/C21H23N5O4/c1-14(22-21(27)17-3-2-10-28-17)20-24-23-19-6-7-25(8-9-26(19)20)12-15-4-5-16-18(11-15)30-13-29-16/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,22,27)
• InChIKey: STJFWMUEKGFAJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987584
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.26836
• LogD (pH = 7.4): 0.47111773
• Log P: 1.0467246
• 摩尔折射率: 109.9048 cm^3
• 极化性: 41.2107 Å^3
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.18
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 5