N,N-dimethyl-3-({3-[(oxolan-3-yl)sulfamoyl]phenyl}formamido)propanamide

• ChemBase编号: 632840
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)NCCC(=O)N(C)C)ccc1
• Canonical SMILES: O=C(N(C)C)CCNC(=O)c1cccc(c1)S(=O)(=O)NC1COCC1
• InChI: InChI=1S/C16H23N3O5S/c1-19(2)15(20)6-8-17-16(21)12-4-3-5-14(10-12)25(22,23)18-13-7-9-24-11-13/h3-5,10,13,18H,6-9,11H2,1-2H3,(H,17,21)
• InChIKey: STTLCAQUTSAFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-({3-[(oxolan-3-yl)sulfamoyl]phenyl}formamido)propanamide
• IUPAC传统名: N,N-dimethyl-3-({3-[(oxolan-3-yl)sulfamoyl]phenyl}formamido)propanamide
• 别名: N-[3-(dimethylamino)-3-oxopropyl]-3-[(tetrahydrofuran-3-ylamino)sulfonyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.866428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.86611575
• LogD (pH = 7.4): -0.8674111
• Log P: -0.86609906
• 摩尔折射率: 93.0974 cm^3
• 极化性: 36.28998 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: -0.87
• LOG S: -2.46
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6