8-methoxy-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 767371
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(C(=O)NCCCNc2ncc(cc2)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C20H25N3O3/c1-14-7-8-18(23-12-14)21-9-4-10-22-20(24)16-11-15-5-3-6-17(25-2)19(15)26-13-16/h3,5-8,12,16H,4,9-11,13H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: HITOFLYULIYDDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-{3-[(5-methyl-2-pyridinyl)amino]propyl}-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.348171
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.94313747
• LogD (pH = 7.4): 2.015399
• Log P: 2.1624112
• 摩尔折射率: 102.0458 cm^3
• 极化性: 38.495277 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.84
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 7