4-[(2-ethyl-7-methoxy-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: 660986
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(Cc2c(O1)ccc(c2)OC)Cc1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C24H29N3O3/c1-5-20-15-26(14-18-13-21(29-4)11-12-23(18)30-20)16-22-17(2)25(3)27(24(22)28)19-9-7-6-8-10-19/h6-13,20H,5,14-16H2,1-4H3
• InChIKey: BHTFDWAMVUJYQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethyl-7-methoxy-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-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-[(2-ethyl-7-methoxy-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0036275
• LogD (pH = 7.4): 2.718744
• Log P: 3.2192008
• 摩尔折射率: 118.7882 cm^3
• 极化性: 45.526104 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.59
• 极化表面积: 48.63 Å^2
• 可自由旋转的化学键: 3