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

• ChemBase编号: 364229
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(c(ncc1)C)CCCC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCCn1ccnc1C
• InChI: InChI=1S/C19H25N3O3/c1-14-20-7-9-22(14)8-3-4-19(23)21-12-15-10-16-5-6-17(24-2)11-18(16)25-13-15/h5-7,9,11,15H,3-4,8,10,12-13H2,1-2H3,(H,21,23)
• InChIKey: KGDCNCKBCAEEKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.450546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23978607
• LogD (pH = 7.4): 1.0076289
• Log P: 1.2526958
• 摩尔折射率: 95.5433 cm^3
• 极化性: 36.911583 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: 1.27
• LOG S: -2.79
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7