2-phenoxy-N-(2-{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: 438690
• 分子式: C27H39N5O2
• 平均质量: 465.63086
• 单一同位素质量: 465.31037551
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(CCC1=C(CCCC1(C)C)C)CC2
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C27H39N5O2/c1-21-8-7-14-27(2,3)23(21)12-16-31-17-13-25-30-29-24(32(25)19-18-31)11-15-28-26(33)20-34-22-9-5-4-6-10-22/h4-6,9-10H,7-8,11-20H2,1-3H3,(H,28,33)
• InChIKey: OBTNSVHWQRWDFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-(2-{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-(2-{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-(2-{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: 14.986273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1668853
• LogD (pH = 7.4): 1.5312035
• Log P: 2.8754952
• 摩尔折射率: 137.2102 cm^3
• 极化性: 52.40084 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.14
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9