4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 741191
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C28H31N5O2/c34-27(25-18-24(25)22-5-2-1-3-6-22)33-15-16-35-26-8-7-21(17-23(26)20-33)19-31-11-13-32(14-12-31)28-29-9-4-10-30-28/h1-10,17,24-25H,11-16,18-20H2/t24-,25+/m0/s1
• InChIKey: SEXGONYJEVZJOK-LOSJGSFVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-7-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8432608
• LogD (pH = 7.4): 3.2718163
• Log P: 3.4478722
• 摩尔折射率: 137.1105 cm^3
• 极化性: 52.183376 Å^3
• 极化表面积: 61.8 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: 1.95
• LOG S: -4.58
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5