5-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 318789
• 分子式: C17H18Cl2N2O3
• 平均质量: 369.24242
• 单一同位素质量: 368.06944781
• SMILES: c1(oc(cc1)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H18Cl2N2O3/c1-20-17(22)15-5-3-12(24-15)9-21-6-7-23-16(10-21)11-2-4-13(18)14(19)8-11/h2-5,8,16H,6-7,9-10H2,1H3,(H,20,22)
• InChIKey: AIRJCKZIOZGICF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.806994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.491235
• LogD (pH = 7.4): 2.7387602
• Log P: 2.7430358
• 摩尔折射率: 93.8111 cm^3
• 极化性: 36.00162 Å^3
• 极化表面积: 54.71 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: 2.14
• LOG S: -3.72
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4