1-{2-[(3-methoxyphenyl)methyl]morpholine-4-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 454660
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: C1(C(=O)N2CC(OCC2)Cc2cc(OC)ccc2)(CC1)C(=O)N
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C17H22N2O4/c1-22-13-4-2-3-12(9-13)10-14-11-19(7-8-23-14)16(21)17(5-6-17)15(18)20/h2-4,9,14H,5-8,10-11H2,1H3,(H2,18,20)
• InChIKey: GUVDQXMXVNSEDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-methoxyphenyl)methyl]morpholine-4-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{2-[(3-methoxyphenyl)methyl]morpholine-4-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-{[2-(3-methoxybenzyl)-4-morpholinyl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.768851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.834354
• LogD (pH = 7.4): 0.834354
• Log P: 0.834354
• 摩尔折射率: 84.2744 cm^3
• 极化性: 32.94532 Å^3
• 极化表面积: 81.86 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: 0.9
• LOG S: -1.4
• 极化表面积: 81.86 Å^2
• 可自由旋转的化学键: 4