7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 670488
• 分子式: C28H35ClN4O2
• 平均质量: 495.0561
• 单一同位素质量: 494.24485406
• SMILES: c1(c(n(nc1C)C)Cl)CN1Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: Cc1nn(c(c1CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1)Cl)C
• InChI: InChI=1S/C28H35ClN4O2/c1-21-26(28(29)31(2)30-21)19-33-14-15-34-27-9-8-23(16-24(27)18-33)17-32-12-10-25(11-13-32)35-20-22-6-4-3-5-7-22/h3-9,16,25H,10-15,17-20H2,1-2H3
• InChIKey: WRAMJSXDRIEVKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)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): 0.35285097
• LogD (pH = 7.4): 2.7207572
• Log P: 3.8152611
• 摩尔折射率: 153.6391 cm^3
• 极化性: 54.95662 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.78
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 7