N-butyl-2-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 366066
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: c1(C(=O)N2C(CC(=O)NCCCC)COCC2)scc2c1CCCC2
• Canonical SMILES: CCCCNC(=O)CC1COCCN1C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C19H28N2O3S/c1-2-3-8-20-17(22)11-15-12-24-10-9-21(15)19(23)18-16-7-5-4-6-14(16)13-25-18/h13,15H,2-12H2,1H3,(H,20,22)
• InChIKey: FLHMYSYKUMPEBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-butyl-2-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)morpholin-3-yl]acetamide
• 别名: N-butyl-2-[4-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.555267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9332688
• LogD (pH = 7.4): 2.933269
• Log P: 2.933269
• 摩尔折射率: 99.4231 cm^3
• 极化性: 37.925194 Å^3
• 极化表面积: 58.64 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: 2.42
• LOG S: -3.92
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6