N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 545140
• 分子式: C16H21NO4
• 平均质量: 291.34224
• 单一同位素质量: 291.14705816
• SMILES: C1(C(=O)NCC2Oc3c(OC2)cccc3)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H21NO4/c1-19-11-16(7-4-8-16)15(18)17-9-12-10-20-13-5-2-3-6-14(13)21-12/h2-3,5-6,12H,4,7-11H2,1H3,(H,17,18)
• InChIKey: CJJMUEYKYRLWSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.186341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7107426
• LogD (pH = 7.4): 1.7107427
• Log P: 1.7107427
• 摩尔折射率: 77.1063 cm^3
• 极化性: 30.5615 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: 2.25
• LOG S: -3.24
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5