4-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 536196
• 分子式: C29H35N5O2
• 平均质量: 485.6205
• 单一同位素质量: 485.27907539
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(c1n(C)nc2c1CCCC2)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C29H35N5O2/c1-31-28(25-9-5-6-10-26(25)30-31)29(35)34-17-18-36-27-12-11-22(19-23(27)21-34)20-32-13-15-33(16-14-32)24-7-3-2-4-8-24/h2-4,7-8,11-12,19H,5-6,9-10,13-18,20-21H2,1H3
• InChIKey: ZMDGOVZLUFNQOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-7-[(4-phenyl-1-piperazinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8635092
• LogD (pH = 7.4): 3.5613759
• Log P: 4.020183
• 摩尔折射率: 154.9672 cm^3
• 极化性: 54.01625 Å^3
• 极化表面积: 53.84 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: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.32
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4