3-methyl-N-[(1-methylpiperidin-3-yl)methyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide

• ChemBase编号: 853559
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: S(=O)(=O)(c1cc2oc(=O)n(c2cc1)C)NCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C15H21N3O4S/c1-17-7-3-4-11(10-17)9-16-23(20,21)12-5-6-13-14(8-12)22-15(19)18(13)2/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3
• InChIKey: TVQNXSDKQBEAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(1-methylpiperidin-3-yl)methyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide
• IUPAC传统名: 3-methyl-N-[(1-methylpiperidin-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
• 别名: 3-methyl-N-[(1-methylpiperidin-3-yl)methyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.927499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9590038
• LogD (pH = 7.4): -0.19132905
• Log P: 0.4642517
• 摩尔折射率: 86.605 cm^3
• 极化性: 34.168774 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.7
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 3