2-phenoxy-N-(1-{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}ethyl)acetamide

• ChemBase编号: 405781
• 分子式: C27H39N5O2
• 平均质量: 465.63086
• 单一同位素质量: 465.31037551
• SMILES: n12c(nnc1CCN(CCC1=C(CCCC1(C)C)C)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)CCC1=C(C)CCCC1(C)C)C)COc1ccccc1
• InChI: InChI=1S/C27H39N5O2/c1-20-9-8-14-27(3,4)23(20)12-15-31-16-13-24-29-30-26(32(24)18-17-31)21(2)28-25(33)19-34-22-10-6-5-7-11-22/h5-7,10-11,21H,8-9,12-19H2,1-4H3,(H,28,33)
• InChIKey: GIDBSFQDAPCFPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-(1-{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}ethyl)acetamide
• IUPAC传统名: 2-phenoxy-N-(1-{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}ethyl)acetamide
• 别名: 2-phenoxy-N-(1-{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}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.4426565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21245182
• LogD (pH = 7.4): 1.9299784
• Log P: 3.2072468
• 摩尔折射率: 137.0047 cm^3
• 极化性: 52.399693 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: 3.81
• LOG S: -5.13
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8