5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}azepan-2-one

• ChemBase编号: 348662
• 分子式: C25H29F3N2O3
• 平均质量: 462.5045696
• 单一同位素质量: 462.21302746
• SMILES: N1(C(=O)CCC(N2Cc3c(OCCC2)c(OC)ccc3)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C1CCN(C(=O)CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H29F3N2O3/c1-32-22-8-3-6-19-17-29(12-4-14-33-24(19)22)21-9-10-23(31)30(13-11-21)16-18-5-2-7-20(15-18)25(26,27)28/h2-3,5-8,15,21H,4,9-14,16-17H2,1H3
• InChIKey: AZQRILXNSULZIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}azepan-2-one
• IUPAC传统名: 5-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}azepan-2-one
• 别名: 5-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-1-[3-(trifluoromethyl)benzyl]-2-azepanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5620294
• LogD (pH = 7.4): 2.2177536
• Log P: 3.6823251
• 摩尔折射率: 120.731 cm^3
• 极化性: 45.646168 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.23
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3