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

• ChemBase编号: 497474
• 分子式: C22H24ClN5O4
• 平均质量: 457.91006
• 单一同位素质量: 457.15168195
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)NCc1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H24ClN5O4/c1-13-7-16(14(2)32-13)22(29)24-10-21-26-25-20-3-4-27(5-6-28(20)21)11-15-8-18-19(9-17(15)23)31-12-30-18/h7-9H,3-6,10-12H2,1-2H3,(H,24,29)
• InChIKey: GTDJCELWOPCPQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.447083
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6537609
• LogD (pH = 7.4): 1.0613306
• Log P: 1.5611266
• 摩尔折射率: 120.6376 cm^3
• 极化性: 44.815037 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: 1.46
• LOG S: -4.24
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 5