8-methoxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 746549
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C1(C(=O)N(Cc2c(cncc2)C)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C19H22N2O3/c1-13-10-20-8-7-15(13)11-21(2)19(22)16-9-14-5-4-6-17(23-3)18(14)24-12-16/h4-8,10,16H,9,11-12H2,1-3H3
• InChIKey: XQUBSHDJSJFKJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]-3-chromanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9060442
• LogD (pH = 7.4): 2.1762874
• Log P: 2.181644
• 摩尔折射率: 92.0934 cm^3
• 极化性: 35.507496 Å^3
• 极化表面积: 51.66 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: 1.8
• LOG S: -1.82
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4