2-methoxy-N-methyl-5-({[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 828119
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: n1c(sc2c1CCCC2)C(NC(=O)Nc1cc(C(=O)NC)c(cc1)OC)C
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)NC(=O)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C19H24N4O3S/c1-11(18-23-14-6-4-5-7-16(14)27-18)21-19(25)22-12-8-9-15(26-3)13(10-12)17(24)20-2/h8-11H,4-7H2,1-3H3,(H,20,24)(H2,21,22,25)
• InChIKey: CFRVATHOMVRWFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-5-({[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-methoxy-N-methyl-5-({[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}amino)benzamide
• 别名: 2-methoxy-N-methyl-5-[({[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.430748
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5011837
• LogD (pH = 7.4): 2.5015333
• Log P: 2.501538
• 摩尔折射率: 105.5711 cm^3
• 极化性: 39.281425 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.7
• LOG S: -4.34
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5