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

• ChemBase编号: 592604
• 分子式: C29H32N4O2
• 平均质量: 468.58998
• 单一同位素质量: 468.25252628
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C29H32N4O2/c34-29(26-19-25(26)23-6-2-1-3-7-23)33-16-17-35-27-10-9-22(18-24(27)21-33)20-31-12-14-32(15-13-31)28-8-4-5-11-30-28/h1-11,18,25-26H,12-17,19-21H2/t25-,26+/m0/s1
• InChIKey: BZCRCELALMGJFT-IZZNHLLZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7-{[4-(pyridin-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-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-7-{[4-(2-pyridinyl)-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): 2.0537524
• LogD (pH = 7.4): 3.7892249
• Log P: 4.0693817
• 摩尔折射率: 138.6568 cm^3
• 极化性: 53.082554 Å^3
• 极化表面积: 48.91 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: 2.71
• LOG S: -5.18
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5