N-[(3-methyloxetan-3-yl)methyl]-3-(4-methylpiperazine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 650544
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CC2)C)ccc1)NCC1(COC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCC1(C)COC1
• InChI: InChI=1S/C17H25N3O4S/c1-17(12-24-13-17)11-18-25(22,23)15-5-3-4-14(10-15)16(21)20-8-6-19(2)7-9-20/h3-5,10,18H,6-9,11-13H2,1-2H3
• InChIKey: SALVSONZFDEVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyloxetan-3-yl)methyl]-3-(4-methylpiperazine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[(3-methyloxetan-3-yl)methyl]-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
• 别名: N-[(3-methyloxetan-3-yl)methyl]-3-[(4-methylpiperazin-1-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.879553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0792878
• LogD (pH = 7.4): 0.085660554
• Log P: 0.17052995
• 摩尔折射率: 96.2161 cm^3
• 极化性: 37.656986 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.86
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4