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

• ChemBase编号: 819677
• 分子式: C27H27N3O2
• 平均质量: 425.52218
• 单一同位素质量: 425.21032712
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: Cc1n(C)n(c(=O)c1CN1CC(Oc2c(C1)cccc2)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H27N3O2/c1-20-24(27(31)30(28(20)2)23-14-7-4-8-15-23)18-29-17-22-13-9-10-16-25(22)32-26(19-29)21-11-5-3-6-12-21/h3-16,26H,17-19H2,1-2H3
• InChIKey: LGZNGRNLRHCDRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-2-phenyl-4-[(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-2-phenyl-4-[(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]pyrazol-3-one
• 别名: 1,5-dimethyl-2-phenyl-4-[(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]-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): 1.6048164
• LogD (pH = 7.4): 3.3788006
• Log P: 4.222015
• 摩尔折射率: 127.665 cm^3
• 极化性: 48.94088 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: 3.5
• LOG S: -4.08
• 极化表面积: 39.4 Å^2
• 可自由旋转的化学键: 4