1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 679124
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(c2cc(OC)ccc2)CCC1)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C19H25N3O2/c1-15-20-10-13-21(15)11-5-9-19(23)22-12-4-8-18(22)16-6-3-7-17(14-16)24-2/h3,6-7,10,13-14,18H,4-5,8-9,11-12H2,1-2H3
• InChIKey: XBUIQXZLNFTSOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 1-{4-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-4-oxobutyl}-2-methyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.86504006
• LogD (pH = 7.4): 1.6328828
• Log P: 1.8779497
• 摩尔折射率: 93.7918 cm^3
• 极化性: 36.225033 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.83
• LOG S: -3.15
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6