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

• ChemBase编号: 481575
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1C)C
• InChI: InChI=1S/C26H33N5O2/c1-19-6-4-5-7-23(19)22-10-8-21(9-11-22)18-30-14-12-24-28-29-26(31(24)16-15-30)20(2)27-25(32)13-17-33-3/h4-11,20H,12-18H2,1-3H3,(H,27,32)
• InChIKey: IUDWPERKMMWEMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-[1-(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-methoxy-N-[1-(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]propanamide
• 别名: 3-methoxy-N-(1-{7-[(2'-methyl-4-biphenylyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.993274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2506746
• LogD (pH = 7.4): 2.0166361
• Log P: 2.732608
• 摩尔折射率: 132.4067 cm^3
• 极化性: 51.36806 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.67
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7