N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(2-ethyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 658103
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(c(ncc1)CC)CCC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CCc1nccn1CCC(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O2/c1-2-17-19-8-10-21(17)9-7-18(22)20-12-14-11-15-5-3-4-6-16(15)23-13-14/h3-6,8,10,14H,2,7,9,11-13H2,1H3,(H,20,22)
• InChIKey: MCKULYLZMUBNCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8282865
• LogD (pH = 7.4): 1.6253014
• Log P: 1.8222417
• 摩尔折射率: 88.952 cm^3
• 极化性: 34.386127 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.01
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6