4-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}morpholine-2-carboxamide

• ChemBase编号: 464686
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C1(C(=O)N)CN(Cc2cc(c(cc2C)OC)C(C)C)CCO1
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CN1CCOC(C1)C(=O)N
• InChI: InChI=1S/C17H26N2O3/c1-11(2)14-8-13(12(3)7-15(14)21-4)9-19-5-6-22-16(10-19)17(18)20/h7-8,11,16H,5-6,9-10H2,1-4H3,(H2,18,20)
• InChIKey: QOWQPTZEUQIRNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}morpholine-2-carboxamide
• IUPAC传统名: 4-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]morpholine-2-carboxamide
• 别名: 4-(5-isopropyl-4-methoxy-2-methylbenzyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.45138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8251784
• LogD (pH = 7.4): 2.0746691
• Log P: 2.1798985
• 摩尔折射率: 87.0225 cm^3
• 极化性: 33.801674 Å^3
• 极化表面积: 64.79 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.9
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5