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

• ChemBase编号: 734741
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(Nc1c(cc(C(=O)NC)cc1)C)NCC1c2c(CCO1)cccc2
• Canonical SMILES: CNC(=O)c1ccc(c(c1)C)NC(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H23N3O3/c1-13-11-15(19(24)21-2)7-8-17(13)23-20(25)22-12-18-16-6-4-3-5-14(16)9-10-26-18/h3-8,11,18H,9-10,12H2,1-2H3,(H,21,24)(H2,22,23,25)
• InChIKey: AOOJJKWQLOUQPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.086441
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4659774
• LogD (pH = 7.4): 2.4659767
• Log P: 2.4659777
• 摩尔折射率: 102.1466 cm^3
• 极化性: 37.784283 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.53
• LOG S: -3.94
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4