N-{[2-(cyclopentyloxy)phenyl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 518944
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: O1c2c(CC(NCc3c(OC4CCCC4)cccc3)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1ccccc1OC1CCCC1
• InChI: InChI=1S/C22H27NO3/c1-24-21-12-6-8-16-13-18(15-25-22(16)21)23-14-17-7-2-5-11-20(17)26-19-9-3-4-10-19/h2,5-8,11-12,18-19,23H,3-4,9-10,13-15H2,1H3
• InChIKey: CMTOWACCKLXGCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(cyclopentyloxy)phenyl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: N-{[2-(cyclopentyloxy)phenyl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: N-[2-(cyclopentyloxy)benzyl]-8-methoxy-3-chromanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4101439
• LogD (pH = 7.4): 3.0252762
• Log P: 4.314659
• 摩尔折射率: 102.1776 cm^3
• 极化性: 40.362495 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.95
• LOG S: -4.4
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 5