1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-3-(3-methoxyphenyl)propan-1-one

• ChemBase编号: 516112
• 分子式: C21H24FNO3
• 平均质量: 357.4185632
• 单一同位素质量: 357.17402185
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H24FNO3/c1-25-19-7-3-4-16(13-19)8-9-21(24)23-10-11-26-20(15-23)14-17-5-2-6-18(22)12-17/h2-7,12-13,20H,8-11,14-15H2,1H3
• InChIKey: DAFCHLKNJFVLBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-3-(3-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-3-(3-methoxyphenyl)propan-1-one
• 别名: 2-(3-fluorobenzyl)-4-[3-(3-methoxyphenyl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5354037
• LogD (pH = 7.4): 3.535404
• Log P: 3.535404
• 摩尔折射率: 98.3741 cm^3
• 极化性: 38.00047 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.22
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5