4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 364524
• 分子式: C30H33N3O2
• 平均质量: 467.60192
• 单一同位素质量: 467.25727731
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C30H33N3O2/c34-30(28-20-27(28)24-7-3-1-4-8-24)33-17-18-35-29-12-11-23(19-25(29)22-33)21-31-13-15-32(16-14-31)26-9-5-2-6-10-26/h1-12,19,27-28H,13-18,20-22H2/t27-,28+/m0/s1
• InChIKey: VJNKGRUSWLCZIM-WUFINQPMSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[(1R*,2R*)-2-phenylcyclopropyl]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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5359757
• LogD (pH = 7.4): 4.2337756
• Log P: 4.6925964
• 摩尔折射率: 140.5002 cm^3
• 极化性: 53.998074 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 3.66
• LOG S: -5.29
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5