3-(2-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)carbamoyl]amino}phenyl)-N-methylpropanamide

• ChemBase编号: 549646
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(Nc1c(CCC(=O)NC)cccc1)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H23N3O4/c1-21-19(24)11-10-14-6-2-3-7-16(14)23-20(25)22-12-15-13-26-17-8-4-5-9-18(17)27-15/h2-9,15H,10-13H2,1H3,(H,21,24)(H2,22,23,25)
• InChIKey: MFRARGQLNYPBMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)carbamoyl]amino}phenyl)-N-methylpropanamide
• IUPAC传统名: 3-(2-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)carbamoyl]amino}phenyl)-N-methylpropanamide
• 别名: 3-[2-({[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]carbonyl}amino)phenyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.273842
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9747576
• LogD (pH = 7.4): 1.9747571
• Log P: 1.9747576
• 摩尔折射率: 101.8385 cm^3
• 极化性: 38.834988 Å^3
• 极化表面积: 88.69 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: 4
• 质子供体: 3
• Log P: 1.54
• LOG S: -3.21
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6