3-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 818396
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H20N4O4/c1-21-10-8-20-18(21)17(25)13-5-4-9-22(11-13)16(24)12-23-14-6-2-3-7-15(14)27-19(23)26/h2-3,6-8,10,13H,4-5,9,11-12H2,1H3
• InChIKey: AQFPXPHSWHAFPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{2-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-1,3-benzoxazol-2-one
• 别名: 3-(2-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}-2-oxoethyl)-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 15.069023
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.76390254
• LogD (pH = 7.4): 0.77988523
• Log P: 0.7800936
• 摩尔折射率: 96.454 cm^3
• 极化性: 36.818974 Å^3
• 极化表面积: 84.74 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: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.59
• 极化表面积: 90.34 Å^2
• 可自由旋转的化学键: 4