N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 384737
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1c(n(c2c1cc(CNC(=O)C1Cc3c(OC1)c(OC)ccc3)cc2)C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C21H23N3O3/c1-13-23-17-9-14(7-8-18(17)24(13)2)11-22-21(25)16-10-15-5-4-6-19(26-3)20(15)27-12-16/h4-9,16H,10-12H2,1-3H3,(H,22,25)
• InChIKey: HBFNOVLCEWIYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-8-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.220906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6361955
• LogD (pH = 7.4): 2.2732646
• Log P: 2.295218
• 摩尔折射率: 102.5603 cm^3
• 极化性: 40.63732 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.84
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4