N-(3-chloro-4-methylphenyl)-2-[4-(furan-3-ylmethyl)morpholin-3-yl]acetamide

• ChemBase编号: 623093
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: N1(C(CC(=O)Nc2cc(c(cc2)C)Cl)COCC1)Cc1cocc1
• Canonical SMILES: O=C(CC1COCCN1Cc1cocc1)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C18H21ClN2O3/c1-13-2-3-15(8-17(13)19)20-18(22)9-16-12-24-7-5-21(16)10-14-4-6-23-11-14/h2-4,6,8,11,16H,5,7,9-10,12H2,1H3,(H,20,22)
• InChIKey: KEXFMSOILQHRHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methylphenyl)-2-[4-(furan-3-ylmethyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-(3-chloro-4-methylphenyl)-2-[4-(furan-3-ylmethyl)morpholin-3-yl]acetamide
• 别名: N-(3-chloro-4-methylphenyl)-2-[4-(3-furylmethyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.158217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1120408
• LogD (pH = 7.4): 3.110085
• Log P: 3.1629188
• 摩尔折射率: 94.7661 cm^3
• 极化性: 36.013966 Å^3
• 极化表面积: 54.71 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: 2.63
• LOG S: -3.99
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5