N-ethyl-6-methoxy-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 525177
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(C(=O)C1Cc2c(OC1)ccc(c2)OC)CC
• Canonical SMILES: CCN(C(=O)C1COc2c(C1)cc(cc2)OC)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C23H27N3O3/c1-4-26(11-10-21-24-19-7-5-6-15(2)22(19)25-21)23(27)17-12-16-13-18(28-3)8-9-20(16)29-14-17/h5-9,13,17H,4,10-12,14H2,1-3H3,(H,24,25)
• InChIKey: UEURCDIPYGQDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-methoxy-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-ethyl-6-methoxy-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-ethyl-6-methoxy-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.314864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9712088
• LogD (pH = 7.4): 3.3445086
• Log P: 3.3525617
• 摩尔折射率: 111.9358 cm^3
• 极化性: 44.408188 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6