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

• ChemBase编号: 523200
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1c(c(OC)ccc1)O)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1O)OC
• InChI: InChI=1S/C24H29N5O4/c1-32-19-8-6-17(7-9-19)24(31)25-12-10-21-26-27-22-11-13-28(14-15-29(21)22)16-18-4-3-5-20(33-2)23(18)30/h3-9,30H,10-16H2,1-2H3,(H,25,31)
• InChIKey: KHHCVJBDJBJCSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.345031
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4174861
• LogD (pH = 7.4): 0.32752797
• Log P: 1.0525756
• 摩尔折射率: 126.8598 cm^3
• 极化性: 47.472153 Å^3
• 极化表面积: 101.74 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: 8
• 质子供体: 2
• Log P: 0.36
• LOG S: -3.93
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 6