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

• ChemBase编号: 412666
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C1(C(=O)N(Cc2ccncc2)CCOC)Cc2c(OC1)cccc2
• Canonical SMILES: COCCN(C(=O)C1COc2c(C1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C19H22N2O3/c1-23-11-10-21(13-15-6-8-20-9-7-15)19(22)17-12-16-4-2-3-5-18(16)24-14-17/h2-9,17H,10-14H2,1H3
• InChIKey: BXBHWNYFFLHTMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)chromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.669315
• LogD (pH = 7.4): 1.7772988
• Log P: 1.7789184
• 摩尔折射率: 91.6325 cm^3
• 极化性: 35.598602 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -1.85
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6