1-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 614272
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C1(C(=O)N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)(CC1)C(=O)N
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C20H22N2O4/c1-25-16-5-4-13-10-15(3-2-14(13)11-16)17-12-22(8-9-26-17)19(24)20(6-7-20)18(21)23/h2-5,10-11,17H,6-9,12H2,1H3,(H2,21,23)
• InChIKey: FKHAMDVXDZIQFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[2-(6-methoxy-2-naphthyl)morpholin-4-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.955302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5351695
• LogD (pH = 7.4): 1.5351695
• Log P: 1.5351695
• 摩尔折射率: 95.9696 cm^3
• 极化性: 38.563316 Å^3
• 极化表面积: 81.86 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.99
• 极化表面积: 81.86 Å^2
• 可自由旋转的化学键: 4