3-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 494571
• 分子式: C15H18N2O5
• 平均质量: 306.31382
• 单一同位素质量: 306.12157169
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CC(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)Cn1c(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C15H18N2O5/c1-10-2-3-13-12(6-10)17(15(20)22-13)8-14(19)16-4-5-21-9-11(18)7-16/h2-3,6,11,18H,4-5,7-9H2,1H3
• InChIKey: MPRXRGBRWKHDER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
• 别名: 3-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2(3H)-one

理论计算性质

Provided by Chembridge

• LOG S: -3.04
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 0.35

JChem

• 摩尔折射率: 77.1585 cm^3
• 极化性: 29.853582 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.043117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.021328492
• LogD (pH = 7.4): -0.021328589
• Log P: -0.02132849