2-(4-fluorophenyl)-4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)morpholine

• ChemBase编号: 439024
• 分子式: C21H20FNO4
• 平均质量: 369.3862032
• 单一同位素质量: 369.13763635
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)F)OCC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C21H20FNO4/c1-13-17-8-7-16(25-2)11-18(17)27-20(13)21(24)23-9-10-26-19(12-23)14-3-5-15(22)6-4-14/h3-8,11,19H,9-10,12H2,1-2H3
• InChIKey: DOQLEUNRDBCKHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)morpholine
• IUPAC传统名: 2-(4-fluorophenyl)-4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)morpholine
• 别名: 2-(4-fluorophenyl)-4-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4145546
• LogD (pH = 7.4): 3.4145546
• Log P: 3.4145546
• 摩尔折射率: 98.7265 cm^3
• 极化性: 38.41013 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.93
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 3