(3S)-3-ethyl-4-[(6-methoxy-2H-chromen-3-yl)methyl]morpholine

• ChemBase编号: 403110
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: N1(CC2=Cc3c(OC2)ccc(c3)OC)[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1CC1=Cc2c(OC1)ccc(c2)OC
• InChI: InChI=1S/C17H23NO3/c1-3-15-12-20-7-6-18(15)10-13-8-14-9-16(19-2)4-5-17(14)21-11-13/h4-5,8-9,15H,3,6-7,10-12H2,1-2H3/t15-/m0/s1
• InChIKey: NFXWPNJUAGTGHE-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-[(6-methoxy-2H-chromen-3-yl)methyl]morpholine
• IUPAC传统名: (3S)-3-ethyl-4-[(6-methoxy-2H-chromen-3-yl)methyl]morpholine
• 别名: (3S)-3-ethyl-4-[(6-methoxy-2H-chromen-3-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0896643
• LogD (pH = 7.4): 2.313096
• Log P: 2.41098
• 摩尔折射率: 83.6584 cm^3
• 极化性: 32.528767 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.04
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 4