7-(cyclohex-1-en-1-yl)-4-{imidazo[1,2-a]pyridine-2-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 326508
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1Cc2cc(C3=CCCCC3)ccc2OCC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1CCOc2c(C1)cc(cc2)C1=CCCCC1
• InChI: InChI=1S/C23H23N3O2/c27-23(20-16-25-11-5-4-8-22(25)24-20)26-12-13-28-21-10-9-18(14-19(21)15-26)17-6-2-1-3-7-17/h4-6,8-11,14,16H,1-3,7,12-13,15H2
• InChIKey: JTTMWWVLVQXJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohex-1-en-1-yl)-4-{imidazo[1,2-a]pyridine-2-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(cyclohex-1-en-1-yl)-4-{imidazo[1,2-a]pyridine-2-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-cyclohexen-1-yl)-4-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.682335
• LogD (pH = 7.4): 3.6867554
• Log P: 3.6868122
• 摩尔折射率: 110.5846 cm^3
• 极化性: 41.33907 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.53
• LOG S: -5.54
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2