N,N-dimethyl-3-{2-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]phenyl}propanamide

• ChemBase编号: 366607
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(n(c2c(CCC(=O)N(C)C)cccc2)ccn1)c1cc2c(cc1C)OCO2
• Canonical SMILES: O=C(N(C)C)CCc1ccccc1n1ccnc1c1cc2OCOc2cc1C
• InChI: InChI=1S/C22H23N3O3/c1-15-12-19-20(28-14-27-19)13-17(15)22-23-10-11-25(22)18-7-5-4-6-16(18)8-9-21(26)24(2)3/h4-7,10-13H,8-9,14H2,1-3H3
• InChIKey: LUXUITJLGAQFJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{2-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]phenyl}propanamide
• IUPAC传统名: N,N-dimethyl-3-{2-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]phenyl}propanamide
• 别名: N,N-dimethyl-3-{2-[2-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]phenyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.192626
• LogD (pH = 7.4): 3.6098633
• Log P: 3.6205618
• 摩尔折射率: 127.4403 cm^3
• 极化性: 42.323452 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.98
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5