3-(2-{[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)carbamoyl]amino}phenyl)-N,N-dimethylpropanamide

• ChemBase编号: 607816
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(Nc1c(CCC(=O)N(C)C)cccc1)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(Nc1ccccc1CCC(=O)N(C)C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C22H27N3O3/c1-25(2)21(26)12-11-17-8-4-6-10-19(17)24-22(27)23-15-20-18-9-5-3-7-16(18)13-14-28-20/h3-10,20H,11-15H2,1-2H3,(H2,23,24,27)
• InChIKey: PSIITTWBDPYEPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.27389
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6009662
• LogD (pH = 7.4): 2.6009657
• Log P: 2.6009665
• 摩尔折射率: 110.6545 cm^3
• 极化性: 41.755257 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.26
• LOG S: -3.91
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6