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

• ChemBase编号: 602475
• 分子式: C26H34N2O2S
• 平均质量: 438.62536
• 单一同位素质量: 438.23409934
• SMILES: N1(Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1)C1CCSC1
• Canonical SMILES: C1SCC(C1)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C26H34N2O2S/c1-2-4-21(5-3-1)19-30-25-8-11-27(12-9-25)17-22-6-7-26-23(16-22)18-28(13-14-29-26)24-10-15-31-20-24/h1-7,16,24-25H,8-15,17-20H2
• InChIKey: JGUQLKNENWDBIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(thiolan-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(thiolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-(tetrahydro-3-thienyl)-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): -1.1255255
• LogD (pH = 7.4): 2.2844758
• Log P: 3.8492954
• 摩尔折射率: 130.4674 cm^3
• 极化性: 51.014084 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.0
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6