2-(4-fluorophenyl)-4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]morpholine

• ChemBase编号: 565254
• 分子式: C21H24FNO4
• 平均质量: 373.4179632
• 单一同位素质量: 373.16893647
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FNO4/c1-24-18-12-20-19(25-8-2-9-26-20)11-16(18)13-23-7-10-27-21(14-23)15-3-5-17(22)6-4-15/h3-6,11-12,21H,2,7-10,13-14H2,1H3
• InChIKey: RZISKJXUBOEVLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]morpholine
• IUPAC传统名: 2-(4-fluorophenyl)-4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]morpholine
• 别名: 2-(4-fluorophenyl)-4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.346413
• LogD (pH = 7.4): 3.0175524
• Log P: 3.0385053
• 摩尔折射率: 100.4604 cm^3
• 极化性: 38.950047 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.59
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 4