2,5-dichloro-N-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}benzamide

• ChemBase编号: 541117
• 分子式: C15H18Cl2N2O4
• 平均质量: 361.22042
• 单一同位素质量: 360.06436243
• SMILES: c1(C(=O)NCC(=O)N2CC(COCC2)CO)c(ccc(c1)Cl)Cl
• Canonical SMILES: OCC1COCCN(C1)C(=O)CNC(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C15H18Cl2N2O4/c16-11-1-2-13(17)12(5-11)15(22)18-6-14(21)19-3-4-23-9-10(7-19)8-20/h1-2,5,10,20H,3-4,6-9H2,(H,18,22)
• InChIKey: MWQXAKQNBSHGMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dichloro-N-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}benzamide
• IUPAC传统名: 2,5-dichloro-N-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}benzamide
• 别名: 2,5-dichloro-N-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.151055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5192277
• LogD (pH = 7.4): 0.519227
• Log P: 0.51922774
• 摩尔折射率: 87.2671 cm^3
• 极化性: 33.615627 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 0.63
• LOG S: -2.37
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4