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

• ChemBase编号: 588925
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C21H23N3O3/c1-13-7-8-16-17(9-13)23-19(22-16)11-24(2)21(25)15-10-14-5-4-6-18(26-3)20(14)27-12-15/h4-9,15H,10-12H2,1-3H3,(H,22,23)
• InChIKey: XEQNTMKELMOFDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.739725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4867349
• LogD (pH = 7.4): 2.7538278
• Log P: 2.7587411
• 摩尔折射率: 102.4878 cm^3
• 极化性: 40.72137 Å^3
• 极化表面积: 67.45 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: 2.9
• LOG S: -4.34
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4