3-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 641972
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H25N3O5/c23-17(11-22-15-5-1-2-6-16(15)27-18(22)24)21-9-10-26-14-19(25,13-21)12-20-7-3-4-8-20/h1-2,5-6,25H,3-4,7-14H2
• InChIKey: ACWKLAJJLRJACE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.258789
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4297345
• LogD (pH = 7.4): -1.8801211
• Log P: -0.18653917
• 摩尔折射率: 97.567 cm^3
• 极化性: 38.05997 Å^3
• 极化表面积: 82.55 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: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.79
• 极化表面积: 88.15 Å^2
• 可自由旋转的化学键: 4