4-{[7-(cyclohex-1-en-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 579392
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1Cc2cc(C3=CCCCC3)ccc2OCC1
• Canonical SMILES: Cc1c(CN2CCOc3c(C2)cc(cc3)C2=CCCCC2)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C27H31N3O2/c1-20-25(27(31)30(28(20)2)24-11-7-4-8-12-24)19-29-15-16-32-26-14-13-22(17-23(26)18-29)21-9-5-3-6-10-21/h4,7-9,11-14,17H,3,5-6,10,15-16,18-19H2,1-2H3
• InChIKey: ATLWYPJVAMRUHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-(cyclohex-1-en-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{[7-(cyclohex-1-en-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[7-(1-cyclohexen-1-yl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3103557
• LogD (pH = 7.4): 3.940982
• Log P: 4.2859178
• 摩尔折射率: 130.4238 cm^3
• 极化性: 49.49484 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.61
• 极化表面积: 39.4 Å^2
• 可自由旋转的化学键: 4