2-(3-chloro-4-hydroxyphenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 781796
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: c1c(N2CC(CNC(=O)Cc3cc(c(cc3)O)Cl)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(Cc1ccc(c(c1)Cl)O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H21ClN4O3/c1-22-18(26)8-14(10-21-22)23-5-4-13(11-23)9-20-17(25)7-12-2-3-16(24)15(19)6-12/h2-3,6,8,10,13,24H,4-5,7,9,11H2,1H3,(H,20,25)
• InChIKey: FAWUFCJMGCGEFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 7.93326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.82316977
• LogD (pH = 7.4): 0.7140646
• Log P: 0.82475877
• 摩尔折射率: 101.0032 cm^3
• 极化性: 37.56298 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.53
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5