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

• ChemBase编号: 375577
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: c1(C(=O)N2C(CC(=O)Nc3cc(ccc3)C)COCC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1csc2c1CCCC2)Nc1cccc(c1)C
• InChI: InChI=1S/C22H26N2O3S/c1-15-5-4-6-16(11-15)23-21(25)12-17-13-27-10-9-24(17)22(26)19-14-28-20-8-3-2-7-18(19)20/h4-6,11,14,17H,2-3,7-10,12-13H2,1H3,(H,23,25)
• InChIKey: ZGPGQLAYDPPRKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.13939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.14036
• LogD (pH = 7.4): 4.14036
• Log P: 4.14036
• 摩尔折射率: 112.3031 cm^3
• 极化性: 41.884045 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.86
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4