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

• ChemBase编号: 624149
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-24-17-8-4-3-7-16(17)23-19(24)10-11-22-21(25)15-12-14-6-5-9-18(26-2)20(14)27-13-15/h3-9,15H,10-13H2,1-2H3,(H,22,25)
• InChIKey: HUMRLKWLAAAWOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.397088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3071003
• LogD (pH = 7.4): 2.4795713
• Log P: 2.4823325
• 摩尔折射率: 102.146 cm^3
• 极化性: 40.720936 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.28
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5