N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 666629
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: C(=O)(C1(COC)CCC1)NC(c1cc2c(OCCCO2)cc1)C
• Canonical SMILES: COCC1(CCC1)C(=O)NC(c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C18H25NO4/c1-13(19-17(20)18(12-21-2)7-3-8-18)14-5-6-15-16(11-14)23-10-4-9-22-15/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,19,20)
• InChIKey: XUIRTFGYRZUCMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.099983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0502627
• LogD (pH = 7.4): 2.0502627
• Log P: 2.0502627
• 摩尔折射率: 87.2439 cm^3
• 极化性: 34.229946 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.6
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5