2-cyclopentyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide

• ChemBase编号: 551010
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CC1CCCC1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CC1CCCC1
• InChI: InChI=1S/C18H25NO3/c1-21-16-7-6-15-8-14(12-22-17(15)10-16)11-19-18(20)9-13-4-2-3-5-13/h6-7,10,13-14H,2-5,8-9,11-12H2,1H3,(H,19,20)
• InChIKey: ACUATZGRTYWBOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: 2-cyclopentyl-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.613881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.681711
• LogD (pH = 7.4): 2.6817112
• Log P: 2.6817112
• 摩尔折射率: 85.4741 cm^3
• 极化性: 33.52742 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: 3.12
• LOG S: -4.08
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5