1-[2-(4-chlorophenyl)morpholin-4-yl]-3-(4-hydroxyphenyl)propan-1-one

• ChemBase编号: 749407
• 分子式: C19H20ClNO3
• 平均质量: 345.82
• 单一同位素质量: 345.11317119
• SMILES: N1(C(=O)CCc2ccc(cc2)O)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClNO3/c20-16-6-4-15(5-7-16)18-13-21(11-12-24-18)19(23)10-3-14-1-8-17(22)9-2-14/h1-2,4-9,18,22H,3,10-13H2
• InChIKey: BFSJNDSWEVIRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)morpholin-4-yl]-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)morpholin-4-yl]-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-{3-[2-(4-chlorophenyl)morpholin-4-yl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.505264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5621486
• LogD (pH = 7.4): 3.5588162
• Log P: 3.5621915
• 摩尔折射率: 93.7252 cm^3
• 极化性: 36.45126 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.39
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4