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

• ChemBase编号: 479766
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(CC2)c2ccccc2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H33N5O2/c1-21(2)32-20-24(17-28-32)27(33)31-14-15-34-26-9-8-22(16-23(26)19-31)18-29-10-12-30(13-11-29)25-6-4-3-5-7-25/h3-9,16-17,20-21H,10-15,18-19H2,1-2H3
• InChIKey: PMOUHVZKBKMYDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-phenylpiperazin-1-yl)methyl]-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(1-isopropylpyrazole-4-carbonyl)-7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(1-isopropyl-1H-pyrazol-4-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): 1.3907818
• LogD (pH = 7.4): 3.0885875
• Log P: 3.5473948
• 摩尔折射率: 147.1987 cm^3
• 极化性: 51.218353 Å^3
• 极化表面积: 53.84 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: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.72
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4