N,N-dimethyl-2-({3-[(oxolan-3-ylmethyl)sulfamoyl]phenyl}formamido)acetamide

• ChemBase编号: 349341
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(=O)N(C)C)ccc1)NCC1COCC1
• Canonical SMILES: CN(C(=O)CNC(=O)c1cccc(c1)S(=O)(=O)NCC1CCOC1)C
• InChI: InChI=1S/C16H23N3O5S/c1-19(2)15(20)10-17-16(21)13-4-3-5-14(8-13)25(22,23)18-9-12-6-7-24-11-12/h3-5,8,12,18H,6-7,9-11H2,1-2H3,(H,17,21)
• InChIKey: FBDZYOZVVWFIDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({3-[(oxolan-3-ylmethyl)sulfamoyl]phenyl}formamido)acetamide
• IUPAC传统名: N,N-dimethyl-2-({3-[(oxolan-3-ylmethyl)sulfamoyl]phenyl}formamido)acetamide
• 别名: N-[2-(dimethylamino)-2-oxoethyl]-3-{[(tetrahydrofuran-3-ylmethyl)amino]sulfonyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.882448
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.98557925
• LogD (pH = 7.4): -0.98682785
• Log P: -0.9855633
• 摩尔折射率: 93.3816 cm^3
• 极化性: 36.28995 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.81
• LOG S: -2.51
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6