2-{4-[2-(3-chloro-4-hydroxyphenyl)acetyl]morpholin-3-yl}-1-(2,5-dihydro-1H-pyrrol-1-yl)ethan-1-one

• ChemBase编号: 512971
• 分子式: C18H21ClN2O4
• 平均质量: 364.82334
• 单一同位素质量: 364.11898484
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C(CC(=O)N2CC=CC2)COCC1
• Canonical SMILES: O=C(N1CCOCC1CC(=O)N1CC=CC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H21ClN2O4/c19-15-9-13(3-4-16(15)22)10-18(24)21-7-8-25-12-14(21)11-17(23)20-5-1-2-6-20/h1-4,9,14,22H,5-8,10-12H2
• InChIKey: QEZFSWFNFHDMFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(3-chloro-4-hydroxyphenyl)acetyl]morpholin-3-yl}-1-(2,5-dihydro-1H-pyrrol-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[2-(3-chloro-4-hydroxyphenyl)acetyl]morpholin-3-yl}-1-(2,5-dihydropyrrol-1-yl)ethanone
• 别名: 2-chloro-4-(2-{3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-4-morpholinyl}-2-oxoethyl)phenol

理论计算性质

JChem

• Acid pKa: 7.9332542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1026583
• LogD (pH = 7.4): 0.9935505
• Log P: 1.1042459
• 摩尔折射率: 95.2608 cm^3
• 极化性: 36.391052 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.28
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4