6-(dimethylamino)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 351434
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: O1c2c(CC(C1)CNC(=O)c1cnc(N(C)C)cc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H23N3O3/c1-22(2)17-8-7-15(11-20-17)19(23)21-10-13-9-14-5-4-6-16(24-3)18(14)25-12-13/h4-8,11,13H,9-10,12H2,1-3H3,(H,21,23)
• InChIKey: UPBVULWSVOOFGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.622936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.060081
• LogD (pH = 7.4): 2.161704
• Log P: 2.1631796
• 摩尔折射率: 97.5535 cm^3
• 极化性: 36.51717 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.39
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5