3-methoxy-N-[1-(7-{[4-(propan-2-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide

• ChemBase编号: 490163
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(OC(C)C)cc1)C(NC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)OC(C)C)C
• InChI: InChI=1S/C26H33N5O3/c1-18(2)34-22-10-8-20(9-11-22)17-30-13-12-24-28-29-25(31(24)15-14-30)19(3)27-26(32)21-6-5-7-23(16-21)33-4/h5-11,16,18-19H,12-15,17H2,1-4H3,(H,27,32)
• InChIKey: WTXYOCIVTKWOJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-[1-(7-{[4-(propan-2-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide
• IUPAC传统名: N-(1-{7-[(4-isopropoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-methoxybenzamide
• 别名: N-{1-[7-(4-isopropoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.544371
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.39041677
• LogD (pH = 7.4): 2.1501555
• Log P: 2.821285
• 摩尔折射率: 133.8408 cm^3
• 极化性: 50.52813 Å^3
• 极化表面积: 81.51 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: 1
• Log P: 2.55
• LOG S: -5.12
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6