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

• ChemBase编号: 793944
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: C1(C(=O)NCCNc2cnccc2)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCNc1cccnc1
• InChI: InChI=1S/C17H19N3O2/c21-17(20-9-8-19-15-5-3-7-18-11-15)14-10-13-4-1-2-6-16(13)22-12-14/h1-7,11,14,19H,8-10,12H2,(H,20,21)
• InChIKey: WFTZANWBFMZTHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.316592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.87575436
• LogD (pH = 7.4): 1.1468613
• Log P: 1.1522437
• 摩尔折射率: 85.3625 cm^3
• 极化性: 32.367405 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.34
• LOG S: -2.97
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5