2-methoxy-N,N-dimethyl-5-({[3-(methylsulfanyl)propyl]carbamoyl}amino)benzamide

• ChemBase编号: 434155
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)NC(=O)NCCCSC)OC
• Canonical SMILES: CSCCCNC(=O)Nc1ccc(c(c1)C(=O)N(C)C)OC
• InChI: InChI=1S/C15H23N3O3S/c1-18(2)14(19)12-10-11(6-7-13(12)21-3)17-15(20)16-8-5-9-22-4/h6-7,10H,5,8-9H2,1-4H3,(H2,16,17,20)
• InChIKey: RROCJRYUYKQQIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N,N-dimethyl-5-({[3-(methylsulfanyl)propyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-methoxy-N,N-dimethyl-5-({[3-(methylsulfanyl)propyl]carbamoyl}amino)benzamide
• 别名: 2-methoxy-N,N-dimethyl-5-[({[3-(methylthio)propyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.830951
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2496442
• LogD (pH = 7.4): 1.249644
• Log P: 1.2496442
• 摩尔折射率: 91.6667 cm^3
• 极化性: 33.986588 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.26
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7