2-methoxy-N-(3-methyl-1-{7-[(3-methylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide

• ChemBase编号: 495877
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(n2c(nn1)CCN(Cc1cc(ccc1)C)CC2)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cccc(c1)C)CC(C)C
• InChI: InChI=1S/C22H33N5O2/c1-16(2)12-19(23-21(28)15-29-4)22-25-24-20-8-9-26(10-11-27(20)22)14-18-7-5-6-17(3)13-18/h5-7,13,16,19H,8-12,14-15H2,1-4H3,(H,23,28)
• InChIKey: UOEMGMILBUSSKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(3-methyl-1-{7-[(3-methylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
• IUPAC传统名: 2-methoxy-N-(3-methyl-1-{7-[(3-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
• 别名: 2-methoxy-N-{3-methyl-1-[7-(3-methylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.609726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37952027
• LogD (pH = 7.4): 1.3864453
• Log P: 2.1024802
• 摩尔折射率: 116.2447 cm^3
• 极化性: 44.097725 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.56
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6