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

• ChemBase编号: 366442
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: n12c(nnc1CCNC(=O)c1c(cc(cc1)C)C)CCN(Cc1c(cc(cc1)OC)O)CC2
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C25H31N5O3/c1-17-4-7-21(18(2)14-17)25(32)26-10-8-23-27-28-24-9-11-29(12-13-30(23)24)16-19-5-6-20(33-3)15-22(19)31/h4-7,14-15,31H,8-13,16H2,1-3H3,(H,26,32)
• InChIKey: UGTPBBYRFSPTCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.061223
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.20961934
• LogD (pH = 7.4): 1.5073001
• Log P: 1.9586747
• 摩尔折射率: 130.479 cm^3
• 极化性: 48.466606 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: 1.07
• LOG S: -4.94
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6