3-{[methyl(propyl)carbamoyl]methyl}-N-[3-(methylsulfanyl)phenyl]morpholine-4-carboxamide

• ChemBase编号: 355279
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: C(=O)(N1C(CC(=O)N(CCC)C)COCC1)Nc1cc(SC)ccc1
• Canonical SMILES: CCCN(C(=O)CC1COCCN1C(=O)Nc1cccc(c1)SC)C
• InChI: InChI=1S/C18H27N3O3S/c1-4-8-20(2)17(22)12-15-13-24-10-9-21(15)18(23)19-14-6-5-7-16(11-14)25-3/h5-7,11,15H,4,8-10,12-13H2,1-3H3,(H,19,23)
• InChIKey: LFGVOUVDFPZXII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl(propyl)carbamoyl]methyl}-N-[3-(methylsulfanyl)phenyl]morpholine-4-carboxamide
• IUPAC传统名: 3-{[methyl(propyl)carbamoyl]methyl}-N-[3-(methylsulfanyl)phenyl]morpholine-4-carboxamide
• 别名: 3-{2-[methyl(propyl)amino]-2-oxoethyl}-N-[3-(methylthio)phenyl]-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.146359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0289824
• LogD (pH = 7.4): 2.0289817
• Log P: 2.0289824
• 摩尔折射率: 102.5669 cm^3
• 极化性: 38.986725 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.86
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6