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

• ChemBase编号: 688583
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(c(ncc1)CC)CCC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: CCc1nccn1CCC(=O)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C19H25N3O3/c1-3-18-20-7-9-22(18)8-6-19(23)21-12-14-10-15-4-5-16(24-2)11-17(15)25-13-14/h4-5,7,9,11,14H,3,6,8,10,12-13H2,1-2H3,(H,21,23)
• InChIKey: COOCSMGKNLUDNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.422788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67061526
• LogD (pH = 7.4): 1.46763
• Log P: 1.6645705
• 摩尔折射率: 95.4152 cm^3
• 极化性: 36.91112 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: 1.58
• LOG S: -3.05
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7