N-[1-(7-{[5-(4-chlorophenyl)furan-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-2-methoxyacetamide

• ChemBase编号: 321363
• 分子式: C25H32ClN5O3
• 平均质量: 486.00628
• 单一同位素质量: 485.21936759
• SMILES: c1(n2c(nn1)CCN(Cc1oc(cc1)c1ccc(cc1)Cl)CC2)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(o1)c1ccc(cc1)Cl)CC(C)C
• InChI: InChI=1S/C25H32ClN5O3/c1-17(2)14-21(27-24(32)16-33-3)25-29-28-23-10-11-30(12-13-31(23)25)15-20-8-9-22(34-20)18-4-6-19(26)7-5-18/h4-9,17,21H,10-16H2,1-3H3,(H,27,32)
• InChIKey: MTSXHBVVRJOOHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[5-(4-chlorophenyl)furan-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-2-methoxyacetamide
• IUPAC传统名: N-[1-(7-{[5-(4-chlorophenyl)furan-2-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-2-methoxyacetamide
• 别名: N-[1-(7-{[5-(4-chlorophenyl)-2-furyl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.338335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3473801
• LogD (pH = 7.4): 2.1122823
• Log P: 2.8205764
• 摩尔折射率: 133.4129 cm^3
• 极化性: 52.01837 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.98
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7