4-(2-methoxy-6-methylbenzoyl)-2-(4-methylpentyl)morpholine

• ChemBase编号: 637067
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: C(=O)(c1c(OC)cccc1C)N1CC(OCC1)CCCC(C)C
• Canonical SMILES: COc1cccc(c1C(=O)N1CCOC(C1)CCCC(C)C)C
• InChI: InChI=1S/C19H29NO3/c1-14(2)7-5-9-16-13-20(11-12-23-16)19(21)18-15(3)8-6-10-17(18)22-4/h6,8,10,14,16H,5,7,9,11-13H2,1-4H3
• InChIKey: ROCAQBFVZLDMQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxy-6-methylbenzoyl)-2-(4-methylpentyl)morpholine
• IUPAC传统名: 4-(2-methoxy-6-methylbenzoyl)-2-(4-methylpentyl)morpholine
• 别名: 4-(2-methoxy-6-methylbenzoyl)-2-(4-methylpentyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9683104
• LogD (pH = 7.4): 3.9683104
• Log P: 3.9683104
• 摩尔折射率: 92.8031 cm^3
• 极化性: 35.821953 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: 3.59
• LOG S: -4.59
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6