2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 596397
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: c1(C(=O)N(C)C)c(nccc1)CC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1cccnc1CC1COc2c(C1)cccc2)N(C)C
• InChI: InChI=1S/C18H20N2O2/c1-20(2)18(21)15-7-5-9-19-16(15)11-13-10-14-6-3-4-8-17(14)22-12-13/h3-9,13H,10-12H2,1-2H3
• InChIKey: VBNGETRGELORCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-(3,4-dihydro-2H-chromen-3-ylmethyl)-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1735585
• LogD (pH = 7.4): 2.1973011
• Log P: 2.1976132
• 摩尔折射率: 85.8905 cm^3
• 极化性: 32.699234 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.92
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3