2-[4-(1-methyl-1H-pyrrole-2-carbonyl)morpholin-3-yl]-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase编号: 479067
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: C(=O)(N1C(CC(=O)N2CCSCC2)COCC1)c1n(ccc1)C
• Canonical SMILES: O=C(N1CCSCC1)CC1COCCN1C(=O)c1cccn1C
• InChI: InChI=1S/C16H23N3O3S/c1-17-4-2-3-14(17)16(21)19-5-8-22-12-13(19)11-15(20)18-6-9-23-10-7-18/h2-4,13H,5-12H2,1H3
• InChIKey: WBYRAWKPWVQPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-methyl-1H-pyrrole-2-carbonyl)morpholin-3-yl]-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-(1-methylpyrrole-2-carbonyl)morpholin-3-yl]-1-(thiomorpholin-4-yl)ethanone
• 别名: 4-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-3-[2-oxo-2-(4-thiomorpholinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.052630354
• LogD (pH = 7.4): 0.052630488
• Log P: 0.05263049
• 摩尔折射率: 90.9672 cm^3
• 极化性: 34.60029 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -1.44
• LOG S: -1.74
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3