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

• ChemBase编号: 832714
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C1(C(=O)NCCCNc2cnccc2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C19H23N3O3/c1-24-17-7-2-5-14-11-15(13-25-18(14)17)19(23)22-10-4-9-21-16-6-3-8-20-12-16/h2-3,5-8,12,15,21H,4,9-11,13H2,1H3,(H,22,23)
• InChIKey: HGMKBQLBSBEUQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.27654
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.74533314
• LogD (pH = 7.4): 1.0481433
• Log P: 1.0545322
• 摩尔折射率: 96.6911 cm^3
• 极化性: 36.732758 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: 0.5
• LOG S: -2.12
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 7