3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(oxan-4-yl)propanamide

• ChemBase编号: 849990
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: C(=O)(CC(c1cc(Cl)ccc1)c1cc(O)ccc1)N(C1CCOCC1)C
• Canonical SMILES: Oc1cccc(c1)C(c1cccc(c1)Cl)CC(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C21H24ClNO3/c1-23(18-8-10-26-11-9-18)21(25)14-20(15-4-2-6-17(22)12-15)16-5-3-7-19(24)13-16/h2-7,12-13,18,20,24H,8-11,14H2,1H3
• InChIKey: PEFWNPHLYJJZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(oxan-4-yl)propanamide
• IUPAC传统名: 3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(oxan-4-yl)propanamide
• 别名: 3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(tetrahydro-2H-pyran-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.43871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3784108
• LogD (pH = 7.4): 3.3745296
• Log P: 3.378461
• 摩尔折射率: 103.487 cm^3
• 极化性: 40.13207 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.84
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5