6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N-dimethylpyrazin-2-amine

• ChemBase编号: 768784
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c(N(C)C)cncc1CC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1cncc(n1)N(C)C
• InChI: InChI=1S/C17H21N3O2/c1-20(2)17-10-18-9-14(19-17)7-12-6-13-4-5-15(21-3)8-16(13)22-11-12/h4-5,8-10,12H,6-7,11H2,1-3H3
• InChIKey: YSUVFXBPWPEJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N-dimethylpyrazin-2-amine
• IUPAC传统名: 6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N-dimethylpyrazin-2-amine
• 别名: 6-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N,N-dimethylpyrazin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2263713
• LogD (pH = 7.4): 2.2267733
• Log P: 2.2267785
• 摩尔折射率: 86.0671 cm^3
• 极化性: 32.629364 Å^3
• 极化表面积: 47.48 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: 3.33
• LOG S: -4.23
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4