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

• ChemBase编号: 403578
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: n12c(nnc1CCN(Cc1c(ccc(c1)OC)O)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)Cc1cc(OC)ccc1O)C
• InChI: InChI=1S/C20H29N5O3/c1-4-14(2)20(27)21-12-19-23-22-18-7-8-24(9-10-25(18)19)13-15-11-16(28-3)5-6-17(15)26/h5-6,11,14,26H,4,7-10,12-13H2,1-3H3,(H,21,27)
• InChIKey: SGTZLUMUDORKHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.293397
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6102974
• LogD (pH = 7.4): 0.13908045
• Log P: 0.7961216
• 摩尔折射率: 108.8291 cm^3
• 极化性: 41.09779 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: 0.15
• LOG S: -2.4
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5