N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-[4-(propan-2-yl)morpholin-2-yl]acetamide

• ChemBase编号: 396529
• 分子式: C20H32N2O2S
• 平均质量: 364.54528
• 单一同位素质量: 364.21844927
• SMILES: C(=O)(CC1CN(C(C)C)CCO1)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)CC1OCCN(C1)C(C)C)C
• InChI: InChI=1S/C20H32N2O2S/c1-16(2)22-11-12-24-18(15-22)14-20(23)21(4)10-5-13-25-19-8-6-17(3)7-9-19/h6-9,16,18H,5,10-15H2,1-4H3
• InChIKey: COFAUULJBVISFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-[4-(propan-2-yl)morpholin-2-yl]acetamide
• IUPAC传统名: 2-(4-isopropylmorpholin-2-yl)-N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}acetamide
• 别名: 2-(4-isopropylmorpholin-2-yl)-N-methyl-N-{3-[(4-methylphenyl)thio]propyl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.102288
• LogD (pH = 7.4): 2.7250428
• Log P: 3.0597658
• 摩尔折射率: 107.1035 cm^3
• 极化性: 41.777855 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.47
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8