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

• ChemBase编号: 698040
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: c12CN(CC3CC3)CCOc1ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: c1ccc(cc1)COC1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)CC1CC1
• InChI: InChI=1S/C26H34N2O2/c1-2-4-22(5-3-1)20-30-25-10-12-27(13-11-25)18-23-8-9-26-24(16-23)19-28(14-15-29-26)17-21-6-7-21/h1-5,8-9,16,21,25H,6-7,10-15,17-20H2
• InChIKey: NZNVOYSPJPXEEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(cyclopropylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(cyclopropylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-(cyclopropylmethyl)-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): -1.2747077
• LogD (pH = 7.4): 2.1758327
• Log P: 3.9930797
• 摩尔折射率: 122.6677 cm^3
• 极化性: 47.96002 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 4.56
• LOG S: -3.59
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7