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

• ChemBase编号: 594337
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C1(C(=O)NCCNc2c(cncc2)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C19H23N3O3/c1-13-11-20-7-6-16(13)21-8-9-22-19(23)15-10-14-4-3-5-17(24-2)18(14)25-12-15/h3-7,11,15H,8-10,12H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: IMOXMZPWUVMAPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.22027
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5234106
• LogD (pH = 7.4): 0.57578826
• Log P: 1.5079938
• 摩尔折射率: 96.8669 cm^3
• 极化性: 36.652557 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: 2.08
• LOG S: -3.47
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6