2-cyano-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}benzene-1-sulfonamide

• ChemBase编号: 502581
• 分子式: C18H21N5O4S
• 平均质量: 403.45544
• 单一同位素质量: 403.13142518
• SMILES: S(=O)(=O)(c1c(C#N)cccc1)NCCC1CN(c2cc(=O)n(nc2)C)CCO1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H21N5O4S/c1-22-18(24)10-15(12-20-22)23-8-9-27-16(13-23)6-7-21-28(25,26)17-5-3-2-4-14(17)11-19/h2-5,10,12,16,21H,6-9,13H2,1H3
• InChIKey: SNFLMWOHMVTINA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyano-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}benzene-1-sulfonamide
• IUPAC传统名: 2-cyano-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}benzenesulfonamide
• 别名: 2-cyano-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.405297
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.0089715365
• LogD (pH = 7.4): -0.012703595
• Log P: -0.008923333
• 摩尔折射率: 105.0271 cm^3
• 极化性: 39.848213 Å^3
• 极化表面积: 115.1 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: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -3.29
• 极化表面积: 117.32 Å^2
• 可自由旋转的化学键: 5