4-[(2-butyl-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: 572746
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(Cc2c(O1)cccc2)Cc1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C25H31N3O2/c1-4-5-14-22-17-27(16-20-11-9-10-15-24(20)30-22)18-23-19(2)26(3)28(25(23)29)21-12-7-6-8-13-21/h6-13,15,22H,4-5,14,16-18H2,1-3H3
• InChIKey: DHJNDRBXNKSWBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-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-[(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-[(2-butyl-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): 1.7247223
• LogD (pH = 7.4): 3.4956079
• Log P: 4.2660093
• 摩尔折射率: 121.527 cm^3
• 极化性: 46.706528 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.85
• LOG S: -3.71
• 极化表面积: 39.4 Å^2
• 可自由旋转的化学键: 4