7-methoxy-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 513831
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C1(C(=O)NCCNc2nccc(c2)C)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCNc1nccc(c1)C
• InChI: InChI=1S/C19H23N3O3/c1-13-5-6-20-18(9-13)21-7-8-22-19(23)15-10-14-3-4-16(24-2)11-17(14)25-12-15/h3-6,9,11,15H,7-8,10,12H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: IOQUIRUBCGUQCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.228179
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.745587
• LogD (pH = 7.4): 1.808443
• Log P: 2.1024513
• 摩尔折射率: 97.1804 cm^3
• 极化性: 36.65363 Å^3
• 极化表面积: 72.48 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: 2
• Log P: 2.04
• LOG S: -3.43
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6