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

• ChemBase编号: 426166
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)NC(=O)NCC(Oc1cnccc1)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C19H24N4O4/c1-13(27-15-6-5-9-20-12-15)11-21-19(25)22-14-7-8-17(26-4)16(10-14)18(24)23(2)3/h5-10,12-13H,11H2,1-4H3,(H2,21,22,25)
• InChIKey: NXBOSEXIIIGFOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.812819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0165386
• LogD (pH = 7.4): 1.0834187
• Log P: 1.0843601
• 摩尔折射率: 102.6435 cm^3
• 极化性: 38.469013 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.67
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7