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

• ChemBase编号: 853177
• 分子式: C24H27N5O5
• 平均质量: 465.50168
• 单一同位素质量: 465.20121899
• SMILES: c1(n2c(nn1)CCN(C(=O)Cc1cc3c(OCO3)cc1)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)Cc1ccc2c(c1)OCO2)NC(=O)c1cocc1)C
• InChI: InChI=1S/C24H27N5O5/c1-15(2)22(25-24(31)17-6-10-32-13-17)23-27-26-20-5-7-28(8-9-29(20)23)21(30)12-16-3-4-18-19(11-16)34-14-33-18/h3-4,6,10-11,13,15,22H,5,7-9,12,14H2,1-2H3,(H,25,31)
• InChIKey: PAHXLEXBMWTZIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.965189
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3509285
• LogD (pH = 7.4): 1.350979
• Log P: 1.3509798
• 摩尔折射率: 123.4034 cm^3
• 极化性: 46.59627 Å^3
• 极化表面积: 111.72 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: 1.75
• LOG S: -4.07
• 极化表面积: 111.72 Å^2
• 可自由旋转的化学键: 5