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

• ChemBase编号: 371763
• 分子式: C26H37N5O
• 平均质量: 435.60488
• 单一同位素质量: 435.29981083
• SMILES: n12c(nnc1CCN(CCC1=C(CCCC1(C)C)C)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C26H37N5O/c1-20-8-7-13-26(2,3)22(20)11-14-30-15-12-23-28-29-24(31(23)17-16-30)19-27-25(32)18-21-9-5-4-6-10-21/h4-6,9-10H,7-8,11-19H2,1-3H3,(H,27,32)
• InChIKey: MLFBBDASCIWBQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-({7-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• IUPAC传统名: 2-phenyl-N-({7-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• 别名: 2-phenyl-N-({7-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.350129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06592549
• LogD (pH = 7.4): 1.641021
• Log P: 2.9559188
• 摩尔折射率: 131.2706 cm^3
• 极化性: 49.885204 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.27
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7