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

• ChemBase编号: 447055
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(n2c(nn1)CCN(Cc1cc(OC)ccc1)CC2)C(NC(=O)COC)C(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cccc(c1)OC)C(C)C
• InChI: InChI=1S/C21H31N5O3/c1-15(2)20(22-19(27)14-28-3)21-24-23-18-8-9-25(10-11-26(18)21)13-16-6-5-7-17(12-16)29-4/h5-7,12,15,20H,8-11,13-14H2,1-4H3,(H,22,27)
• InChIKey: YUYXZUPJELXNRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(1-{7-[(3-methoxyphenyl)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-[(3-methoxyphenyl)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-(3-methoxybenzyl)-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: 12.417685
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3230078
• LogD (pH = 7.4): 0.4301763
• Log P: 1.0647725
• 摩尔折射率: 112.9887 cm^3
• 极化性: 43.022125 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: 0.45
• LOG S: -2.06
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5