3-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)carbamoyl]amino}-N,4-dimethylbenzamide

• ChemBase编号: 588683
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1C)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)NCc1ccc2c(c1)CCCO2)C
• InChI: InChI=1S/C20H23N3O3/c1-13-5-7-16(19(24)21-2)11-17(13)23-20(25)22-12-14-6-8-18-15(10-14)4-3-9-26-18/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,21,24)(H2,22,23,25)
• InChIKey: PSLQWCLZROTZAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)carbamoyl]amino}-N,4-dimethylbenzamide
• IUPAC传统名: 3-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)carbamoyl]amino}-N,4-dimethylbenzamide
• 别名: 3-({[(3,4-dihydro-2H-chromen-6-ylmethyl)amino]carbonyl}amino)-N,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.344796
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7400832
• LogD (pH = 7.4): 2.740083
• Log P: 2.7400835
• 摩尔折射率: 102.4971 cm^3
• 极化性: 37.77184 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: 2.97
• LOG S: -4.31
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4