2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 450261
• 分子式: C18H18N2O
• 平均质量: 278.34832
• 单一同位素质量: 278.14191321
• SMILES: n1c(c(C#N)cc(c1C)C)CC1Cc2c(OC1)cccc2
• Canonical SMILES: N#Cc1cc(C)c(nc1CC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C18H18N2O/c1-12-7-16(10-19)17(20-13(12)2)9-14-8-15-5-3-4-6-18(15)21-11-14/h3-7,14H,8-9,11H2,1-2H3
• InChIKey: RJRCHOLWHMDOJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5,6-dimethylpyridine-3-carbonitrile
• 别名: 2-(3,4-dihydro-2H-chromen-3-ylmethyl)-5,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3988485
• LogD (pH = 7.4): 3.4004874
• Log P: 3.4005084
• 摩尔折射率: 82.373 cm^3
• 极化性: 31.552011 Å^3
• 极化表面积: 45.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.89
• 极化表面积: 45.91 Å^2
• 可自由旋转的化学键: 2