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

• ChemBase编号: 330119
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(Cc1cc(c(cc1)O)OC)CC2
• Canonical SMILES: COc1cc(ccc1O)CN1CCc2n(CC1)c(nn2)CCNC(=O)C(C)C
• InChI: InChI=1S/C20H29N5O3/c1-14(2)20(27)21-8-6-18-22-23-19-7-9-24(10-11-25(18)19)13-15-4-5-16(26)17(12-15)28-3/h4-5,12,14,26H,6-11,13H2,1-3H3,(H,21,27)
• InChIKey: CLXRECNKNHAOIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(4-hydroxy-3-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylpropanamide
• IUPAC传统名: N-(2-{7-[(4-hydroxy-3-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylpropanamide
• 别名: N-{2-[7-(4-hydroxy-3-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.933453
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4051433
• LogD (pH = 7.4): 0.34280622
• Log P: 0.9596041
• 摩尔折射率: 108.9275 cm^3
• 极化性: 41.100853 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.94
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5