N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 345962
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12c(C(NC(=O)c3cc(ncc3)NC)CC(O1)(C)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(CC2NC(=O)c1ccnc(c1)NC)(C)C
• InChI: InChI=1S/C19H23N3O3/c1-19(2)11-15(14-6-5-13(24-4)10-16(14)25-19)22-18(23)12-7-8-21-17(9-12)20-3/h5-10,15H,11H2,1-4H3,(H,20,21)(H,22,23)
• InChIKey: YYYHQPQVRRWUSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)-2-(methylamino)pyridine-4-carboxamide
• 别名: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.370037
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8572048
• LogD (pH = 7.4): 1.9502733
• Log P: 1.9516095
• 摩尔折射率: 97.5461 cm^3
• 极化性: 36.513653 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.76
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 4