N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 775748
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C20H21N3O3/c1-22-16-8-7-13(9-17(16)23(2)20(22)25)11-21-19(24)15-10-14-5-3-4-6-18(14)26-12-15/h3-9,15H,10-12H2,1-2H3,(H,21,24)
• InChIKey: DTOBWABXBPHUDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.092066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0820525
• LogD (pH = 7.4): 2.0820527
• Log P: 2.0820527
• 摩尔折射率: 98.0178 cm^3
• 极化性: 37.399307 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.44
• 极化表面积: 65.26 Å^2
• 可自由旋转的化学键: 3