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)oxolane-3-carboxamide

• ChemBase编号: 712114
• 分子式: C24H31N5O5
• 平均质量: 469.53344
• 单一同位素质量: 469.23251912
• 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/C24H31N5O5/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/h3-4,11,15,17,22H,5-10,12-14H2,1-2H3,(H,25,31)
• InChIKey: LGCFQKZWTQMFCN-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)oxolane-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)oxolane-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}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.652986
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.48885307
• LogD (pH = 7.4): 0.4889016
• Log P: 0.4889044
• 摩尔折射率: 124.2152 cm^3
• 极化性: 47.669674 Å^3
• 极化表面积: 107.81 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: 0.81
• LOG S: -3.4
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 5