N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 402890
• 分子式: C18H23ClN2O4
• 平均质量: 366.83922
• 单一同位素质量: 366.13463491
• SMILES: c12c(c(c(o1)CC)C)cc(cc2NC(=O)N1CC(COCC1)CO)Cl
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cc(Cl)cc2c1oc(c2C)CC
• InChI: InChI=1S/C18H23ClN2O4/c1-3-16-11(2)14-6-13(19)7-15(17(14)25-16)20-18(23)21-4-5-24-10-12(8-21)9-22/h6-7,12,22H,3-5,8-10H2,1-2H3,(H,20,23)
• InChIKey: KXOSXQHHGNNKBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.331645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4686186
• LogD (pH = 7.4): 2.468571
• Log P: 2.4686193
• 摩尔折射率: 97.6761 cm^3
• 极化性: 37.780434 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.23
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 3