{4-[(8-methoxy-2H-chromen-3-yl)methyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 322911
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: O1c2c(C=C(CN3CC(COCC3)CO)C1)cccc2OC
• Canonical SMILES: OCC1COCCN(C1)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C17H23NO4/c1-20-16-4-2-3-15-7-13(12-22-17(15)16)8-18-5-6-21-11-14(9-18)10-19/h2-4,7,14,19H,5-6,8-12H2,1H3
• InChIKey: DUXNBQXSZWRSAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(8-methoxy-2H-chromen-3-yl)methyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[(8-methoxy-2H-chromen-3-yl)methyl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[(8-methoxy-2H-chromen-3-yl)methyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2396907
• LogD (pH = 7.4): 0.4305424
• Log P: 0.8355663
• 摩尔折射率: 85.5653 cm^3
• 极化性: 33.15431 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.44
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 4