2-(4-chlorophenyl)-4-(2-methoxy-3-methylbenzoyl)morpholine

• ChemBase编号: 715739
• 分子式: C19H20ClNO3
• 平均质量: 345.82
• 单一同位素质量: 345.11317119
• SMILES: C(=O)(c1c(c(ccc1)C)OC)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: COc1c(C)cccc1C(=O)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClNO3/c1-13-4-3-5-16(18(13)23-2)19(22)21-10-11-24-17(12-21)14-6-8-15(20)9-7-14/h3-9,17H,10-12H2,1-2H3
• InChIKey: CAIYDYHWPVAUIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-(2-methoxy-3-methylbenzoyl)morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-(2-methoxy-3-methylbenzoyl)morpholine
• 别名: 2-(4-chlorophenyl)-4-(2-methoxy-3-methylbenzoyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7967727
• LogD (pH = 7.4): 3.7967727
• Log P: 3.7967727
• 摩尔折射率: 94.5963 cm^3
• 极化性: 36.235245 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.52
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3