3-{3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-oxopropyl}-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 405065
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CCC(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCn1c(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C17H22N2O5/c1-12-2-3-15-14(8-12)19(17(22)24-15)5-4-16(21)18-6-7-23-11-13(9-18)10-20/h2-3,8,13,20H,4-7,9-11H2,1H3
• InChIKey: XFMDKCHCKLDKJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20970291
• LogD (pH = 7.4): 0.20970301
• Log P: 0.20970301
• 摩尔折射率: 86.7451 cm^3
• 极化性: 33.50988 Å^3
• 极化表面积: 79.31 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: 1
• Log P: 0.64
• LOG S: -2.19
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 4