N-{2-[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}oxolane-2-carboxamide

• ChemBase编号: 475018
• 分子式: C21H27N5O4
• 平均质量: 413.47018
• 单一同位素质量: 413.20630437
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N5O4/c27-21(17-2-1-11-28-17)22-7-5-19-23-24-20-6-8-25(9-10-26(19)20)13-15-3-4-16-18(12-15)30-14-29-16/h3-4,12,17H,1-2,5-11,13-14H2,(H,22,27)
• InChIKey: JKYAQGPEELANDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8639965
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.114745
• LogD (pH = 7.4): -0.3665013
• Log P: 0.24418424
• 摩尔折射率: 110.7886 cm^3
• 极化性: 42.283024 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.13
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6