N-(1-{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}-3-methylbutyl)acetamide

• ChemBase编号: 351244
• 分子式: C21H28ClN5O3
• 平均质量: 433.93172
• 单一同位素质量: 433.18806746
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl)NC(=O)C)C
• InChI: InChI=1S/C21H28ClN5O3/c1-13(2)8-17(23-14(3)28)21-25-24-20-4-5-26(6-7-27(20)21)11-15-9-18-19(10-16(15)22)30-12-29-18/h9-10,13,17H,4-8,11-12H2,1-3H3,(H,23,28)
• InChIKey: NDZIEFXQHJIOQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{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}-3-methylbutyl)acetamide
• IUPAC传统名: N-(1-{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}-3-methylbutyl)acetamide
• 别名: N-(1-{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}-3-methylbutyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.577939
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19226083
• LogD (pH = 7.4): 1.5136247
• Log P: 1.9904584
• 摩尔折射率: 115.3218 cm^3
• 极化性: 44.18624 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.79
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5