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

• ChemBase编号: 406521
• 分子式: C23H35N5O3
• 平均质量: 429.5557
• 单一同位素质量: 429.27399001
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(c(cc1)OC)C)C)CC2)C(NC(=O)COC)C(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(c(c1C)C)OC)C(C)C
• InChI: InChI=1S/C23H35N5O3/c1-15(2)22(24-21(29)14-30-5)23-26-25-20-9-10-27(11-12-28(20)23)13-18-7-8-19(31-6)17(4)16(18)3/h7-8,15,22H,9-14H2,1-6H3,(H,24,29)
• InChIKey: UKFSNBHZBJZKON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.40308
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2949047
• LogD (pH = 7.4): 1.4580711
• Log P: 2.0916152
• 摩尔折射率: 123.0711 cm^3
• 极化性: 46.547493 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.96
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5