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

• ChemBase编号: 565149
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12OCC(Cc1ccc(c2)OC)CNc1nccc(C(=O)NCC)c1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C19H23N3O3/c1-3-20-19(23)15-6-7-21-18(9-15)22-11-13-8-14-4-5-16(24-2)10-17(14)25-12-13/h4-7,9-10,13H,3,8,11-12H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: DIYTXSLUYAJVHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.339321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7942277
• LogD (pH = 7.4): 1.8834473
• Log P: 1.8847219
• 摩尔折射率: 98.0673 cm^3
• 极化性: 36.44204 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: 2.86
• LOG S: -4.13
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6