5-methyl-3-{3-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 824149
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CCC(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)n(CCC(=O)N1CCCC(C1)c1nccn1C)c(=O)o2
• InChI: InChI=1S/C20H24N4O3/c1-14-5-6-17-16(12-14)24(20(26)27-17)10-7-18(25)23-9-3-4-15(13-23)19-21-8-11-22(19)2/h5-6,8,11-12,15H,3-4,7,9-10,13H2,1-2H3
• InChIKey: GQDOGAXIHVARPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{3-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 5-methyl-3-{3-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-1,3-benzoxazol-2-one
• 别名: 5-methyl-3-{3-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.036016
• LogD (pH = 7.4): 1.6876153
• Log P: 1.7184
• 摩尔折射率: 100.7553 cm^3
• 极化性: 38.475098 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.3
• 极化表面积: 73.27 Å^2
• 可自由旋转的化学键: 4