7-methoxy-N-[3-(pyridin-4-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 605336
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C1(C(=O)NCCCc2ccncc2)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C19H22N2O3/c1-23-17-5-4-15-11-16(13-24-18(15)12-17)19(22)21-8-2-3-14-6-9-20-10-7-14/h4-7,9-10,12,16H,2-3,8,11,13H2,1H3,(H,21,22)
• InChIKey: KGYZCECPHTVJCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-[3-(pyridin-4-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-[3-(pyridin-4-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-(3-pyridin-4-ylpropyl)chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.195562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0610762
• LogD (pH = 7.4): 2.176033
• Log P: 2.1777763
• 摩尔折射率: 91.5115 cm^3
• 极化性: 35.584263 Å^3
• 极化表面积: 60.45 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: 1
• Log P: 1.86
• LOG S: -1.87
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6