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

• ChemBase编号: 544124
• 分子式: C23H35N5O3
• 平均质量: 429.5557
• 单一同位素质量: 429.27399001
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)OC)OCC)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCn2c(CC1)nnc2C(NC(=O)C)CC(C)C
• InChI: InChI=1S/C23H35N5O3/c1-6-31-21-14-18(7-8-20(21)30-5)15-27-10-9-22-25-26-23(28(22)12-11-27)19(13-16(2)3)24-17(4)29/h7-8,14,16,19H,6,9-13,15H2,1-5H3,(H,24,29)
• InChIKey: ZHTVQEOWGNMTEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.048104
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.514671
• LogD (pH = 7.4): 1.2256947
• Log P: 1.8046457
• 摩尔折射率: 122.4251 cm^3
• 极化性: 46.683746 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.53
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5