5-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 791851
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(oc(cc1)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C22H24N2O4/c1-23-22(25)20-8-7-19(28-20)13-24-9-10-27-21(14-24)17-4-3-16-12-18(26-2)6-5-15(16)11-17/h3-8,11-12,21H,9-10,13-14H2,1-2H3,(H,23,25)
• InChIKey: XYJVYKGRTVQARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-{[2-(6-methoxy-2-naphthyl)morpholin-4-yl]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.806994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4943256
• LogD (pH = 7.4): 2.3327563
• Log P: 2.366752
• 摩尔折射率: 107.1149 cm^3
• 极化性: 42.172195 Å^3
• 极化表面积: 63.94 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.87
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5