5-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N-dimethylpyridin-2-amine

• ChemBase编号: 369571
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: n1c(N(C)C)ccc(c1)CC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C18H22N2O2/c1-20(2)18-7-4-13(11-19-18)8-14-9-15-5-6-16(21-3)10-17(15)22-12-14/h4-7,10-11,14H,8-9,12H2,1-3H3
• InChIKey: AAVRYBRUQSYFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N-dimethylpyridin-2-amine
• 别名: 5-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4562669
• LogD (pH = 7.4): 3.473496
• Log P: 3.570535
• 摩尔折射率: 88.6478 cm^3
• 极化性: 33.522087 Å^3
• 极化表面积: 34.59 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: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.6
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4