4-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}-1-(3-methoxyphenyl)pyrrolidin-2-one

• ChemBase编号: 761042
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(n(C2CC(=O)N(C2)c2cc(OC)ccc2)ccn1)c1oc(cc1)CO
• Canonical SMILES: COc1cccc(c1)N1CC(CC1=O)n1ccnc1c1ccc(o1)CO
• InChI: InChI=1S/C19H19N3O4/c1-25-15-4-2-3-13(9-15)22-11-14(10-18(22)24)21-8-7-20-19(21)17-6-5-16(12-23)26-17/h2-9,14,23H,10-12H2,1H3
• InChIKey: MPHAMJNRGBUAJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}-1-(3-methoxyphenyl)pyrrolidin-2-one
• IUPAC传统名: 4-{2-[5-(hydroxymethyl)furan-2-yl]imidazol-1-yl}-1-(3-methoxyphenyl)pyrrolidin-2-one
• 别名: 4-{2-[5-(hydroxymethyl)-2-furyl]-1H-imidazol-1-yl}-1-(3-methoxyphenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.70538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9788398
• LogD (pH = 7.4): 1.0589106
• Log P: 1.060055
• 摩尔折射率: 104.437 cm^3
• 极化性: 36.705925 Å^3
• 极化表面积: 80.73 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.25
• 极化表面积: 80.73 Å^2
• 可自由旋转的化学键: 5