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

• ChemBase编号: 528227
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C1(C(=O)NCc2n(cnc2)CCOC)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COCCn1cncc1CNC(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C18H23N3O4/c1-23-7-6-21-12-19-9-15(21)10-20-18(22)14-8-13-4-3-5-16(24-2)17(13)25-11-14/h3-5,9,12,14H,6-8,10-11H2,1-2H3,(H,20,22)
• InChIKey: DNRPBFAAHDSHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.971256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16843124
• LogD (pH = 7.4): 0.60899276
• Log P: 0.64045066
• 摩尔折射率: 93.0849 cm^3
• 极化性: 35.783554 Å^3
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.96
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 7