N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)morpholine-4-sulfonamide

• ChemBase编号: 625211
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(N1CCOCC1)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNS(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C16H20N4O4S/c1-13-4-5-15(12-18-13)24-16-14(3-2-6-17-16)11-19-25(21,22)20-7-9-23-10-8-20/h2-6,12,19H,7-11H2,1H3
• InChIKey: YJICEMNJXJZGAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)morpholine-4-sulfonamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)morpholine-4-sulfonamide
• 别名: N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)-4-morpholinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.990147
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16052647
• LogD (pH = 7.4): -0.02657036
• Log P: -0.023533026
• 摩尔折射率: 92.0508 cm^3
• 极化性: 36.688076 Å^3
• 极化表面积: 93.65 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: 8
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.01
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 4