4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 755944
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: c1(c(CC2Cc3c(OC2)cccc3)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(ccnc1OC)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H16N2O2/c1-20-17-15(10-18)13(6-7-19-17)8-12-9-14-4-2-3-5-16(14)21-11-12/h2-7,12H,8-9,11H2,1H3
• InChIKey: KQBRHGISCTZDDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methoxypyridine-3-carbonitrile
• 别名: 4-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3185847
• LogD (pH = 7.4): 3.318587
• Log P: 3.3185873
• 摩尔折射率: 79.9408 cm^3
• 极化性: 30.537663 Å^3
• 极化表面积: 55.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.89
• 极化表面积: 55.14 Å^2
• 可自由旋转的化学键: 3