1-methyl-5-({2-[3-(morpholin-4-ylmethyl)phenyl]-1H-imidazol-1-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 563609
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(ncc1)c1cc(CN2CCOCC2)ccc1)CC1N(C(=O)CC1)C
• Canonical SMILES: O=C1CCC(N1C)Cn1ccnc1c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H26N4O2/c1-22-18(5-6-19(22)25)15-24-8-7-21-20(24)17-4-2-3-16(13-17)14-23-9-11-26-12-10-23/h2-4,7-8,13,18H,5-6,9-12,14-15H2,1H3
• InChIKey: SQOHNNVFCMOPLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-({2-[3-(morpholin-4-ylmethyl)phenyl]-1H-imidazol-1-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-methyl-5-({2-[3-(morpholin-4-ylmethyl)phenyl]imidazol-1-yl}methyl)pyrrolidin-2-one
• 别名: 1-methyl-5-({2-[3-(morpholin-4-ylmethyl)phenyl]-1H-imidazol-1-yl}methyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5419202
• LogD (pH = 7.4): 1.219482
• Log P: 1.3584273
• 摩尔折射率: 111.4841 cm^3
• 极化性: 39.62807 Å^3
• 极化表面积: 50.6 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: -0.26
• LOG S: -2.87
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5