N-(2-methoxyethyl)-3-methyl-4-{[(thiolan-3-yl)carbamoyl]amino}benzamide

• ChemBase编号: 676403
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: C(=O)(Nc1c(cc(C(=O)NCCOC)cc1)C)NC1CCSC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)C)NC(=O)NC1CCSC1
• InChI: InChI=1S/C16H23N3O3S/c1-11-9-12(15(20)17-6-7-22-2)3-4-14(11)19-16(21)18-13-5-8-23-10-13/h3-4,9,13H,5-8,10H2,1-2H3,(H,17,20)(H2,18,19,21)
• InChIKey: AVOIDUMEJAHOJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-methyl-4-{[(thiolan-3-yl)carbamoyl]amino}benzamide
• IUPAC传统名: N-(2-methoxyethyl)-3-methyl-4-{[(thiolan-3-yl)carbamoyl]amino}benzamide
• 别名: N-(2-methoxyethyl)-3-methyl-4-{[(tetrahydro-3-thienylamino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 13.074939
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2786418
• LogD (pH = 7.4): 1.2786411
• Log P: 1.2786419
• 摩尔折射率: 94.2959 cm^3
• 极化性: 35.043926 Å^3
• 极化表面积: 79.46 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: 3
• 质子供体: 3
• Log P: 1.33
• LOG S: -2.8
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6