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

• ChemBase编号: 361667
• 分子式: C29H31FN2O3
• 平均质量: 474.5664432
• 单一同位素质量: 474.23187108
• SMILES: N1(C(=O)c2cc(F)ccc2)Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C29H31FN2O3/c30-26-8-4-7-24(18-26)29(33)32-15-16-34-28-10-9-23(17-25(28)20-32)19-31-13-11-27(12-14-31)35-21-22-5-2-1-3-6-22/h1-10,17-18,27H,11-16,19-21H2
• InChIKey: LATMWVWMFCMKRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(3-fluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(3-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-(3-fluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.602812
• LogD (pH = 7.4): 3.3618274
• Log P: 4.436273
• 摩尔折射率: 135.8838 cm^3
• 极化性: 51.838554 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -5.36
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6