4-(3,4-dimethylbenzoyl)-2-[(3-methoxyphenyl)methyl]morpholine

• ChemBase编号: 372432
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(C(=O)c2cc(c(cc2)C)C)CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H25NO3/c1-15-7-8-18(11-16(15)2)21(23)22-9-10-25-20(14-22)13-17-5-4-6-19(12-17)24-3/h4-8,11-12,20H,9-10,13-14H2,1-3H3
• InChIKey: DJKMKJQKZJUSFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethylbenzoyl)-2-[(3-methoxyphenyl)methyl]morpholine
• IUPAC传统名: 4-(3,4-dimethylbenzoyl)-2-[(3-methoxyphenyl)methyl]morpholine
• 别名: 4-(3,4-dimethylbenzoyl)-2-(3-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9948106
• LogD (pH = 7.4): 3.9948106
• Log P: 3.9948106
• 摩尔折射率: 99.5877 cm^3
• 极化性: 37.969288 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 3.73
• LOG S: -4.46
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3