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

• ChemBase编号: 338672
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1c([nH]c2c1cccc2)CCN(C(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(CCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H21N3O2/c1-23(11-10-19-21-16-7-3-4-8-17(16)22-19)20(24)15-12-14-6-2-5-9-18(14)25-13-15/h2-9,15H,10-13H2,1H3,(H,21,22)
• InChIKey: PETIYDLCMDXDLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4133747
• LogD (pH = 7.4): 2.6361597
• Log P: 2.6400037
• 摩尔折射率: 95.6828 cm^3
• 极化性: 38.29529 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.82
• LOG S: -4.05
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4