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

• ChemBase编号: 317836
• 分子式: C28H37N5O3
• 平均质量: 491.62508
• 单一同位素质量: 491.28964007
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(OC)ccc1)O)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: COc1cccc(c1O)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cc(C)cc(c1)C)CC(C)C
• InChI: InChI=1S/C28H37N5O3/c1-18(2)13-23(29-28(35)22-15-19(3)14-20(4)16-22)27-31-30-25-9-10-32(11-12-33(25)27)17-21-7-6-8-24(36-5)26(21)34/h6-8,14-16,18,23,34H,9-13,17H2,1-5H3,(H,29,35)
• InChIKey: XEUPSPLTCCVSOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.323766
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4127616
• LogD (pH = 7.4): 3.1657128
• Log P: 3.8430471
• 摩尔折射率: 143.9471 cm^3
• 极化性: 53.98603 Å^3
• 极化表面积: 92.51 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: 2
• Log P: 3.18
• LOG S: -5.65
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6