N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 524547
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: C1(C(=O)NCc2cc3c(OCCC3)cc2)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H23NO3/c1-20-12-17(7-3-8-17)16(19)18-11-13-5-6-15-14(10-13)4-2-9-21-15/h5-6,10H,2-4,7-9,11-12H2,1H3,(H,18,19)
• InChIKey: ICLWOYFSVOPYEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.4068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3873813
• LogD (pH = 7.4): 2.3873813
• Log P: 2.3873813
• 摩尔折射率: 81.3761 cm^3
• 极化性: 31.624624 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.44
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5