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

• ChemBase编号: 457275
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(Cc1cc(c(OCc3ccccc3)cc1)OC)CC2
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CN1CCn2c(CC1)nnc2CCNC(=O)C(C)C
• InChI: InChI=1S/C27H35N5O3/c1-20(2)27(33)28-13-11-25-29-30-26-12-14-31(15-16-32(25)26)18-22-9-10-23(24(17-22)34-3)35-19-21-7-5-4-6-8-21/h4-10,17,20H,11-16,18-19H2,1-3H3,(H,28,33)
• InChIKey: AACOBTQBVDAQBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.481226
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.46688005
• LogD (pH = 7.4): 2.215884
• Log P: 2.8299713
• 摩尔折射率: 138.0224 cm^3
• 极化性: 52.584126 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 10
• 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: -4.97
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8