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

• ChemBase编号: 407955
• 分子式: C29H37N5O2
• 平均质量: 487.63638
• 单一同位素质量: 487.29472545
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1)C(NC(=O)C1COCC1)C(C)C
• Canonical SMILES: O=C(C1CCOC1)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1C)C(C)C
• InChI: InChI=1S/C29H37N5O2/c1-20(2)27(30-29(35)24-13-17-36-19-24)28-32-31-26-12-14-33(15-16-34(26)28)18-22-8-10-23(11-9-22)25-7-5-4-6-21(25)3/h4-11,20,24,27H,12-19H2,1-3H3,(H,30,35)
• InChIKey: QZEATKBEPYJQJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]oxolane-3-carboxamide
• IUPAC传统名: N-[2-methyl-1-(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]oxolane-3-carboxamide
• 别名: N-(2-methyl-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}propyl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.832817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2076799
• LogD (pH = 7.4): 2.9736328
• Log P: 3.6895566
• 摩尔折射率: 144.2452 cm^3
• 极化性: 56.16745 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.85
• LOG S: -5.22
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6