4-(1H-imidazol-1-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]butanamide

• ChemBase编号: 739416
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CCCn1cncc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCCn1cncc1
• InChI: InChI=1S/C18H23N3O3/c1-23-16-5-4-15-9-14(12-24-17(15)10-16)11-20-18(22)3-2-7-21-8-6-19-13-21/h4-6,8,10,13-14H,2-3,7,9,11-12H2,1H3,(H,20,22)
• InChIKey: MHMQWFALQYDNMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]butanamide
• IUPAC传统名: 4-(imidazol-1-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]butanamide
• 别名: 4-(1H-imidazol-1-yl)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.375311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5967666
• LogD (pH = 7.4): 1.0609328
• Log P: 1.129631
• 摩尔折射率: 91.1026 cm^3
• 极化性: 35.149666 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.62
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7