6-[(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)amino]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 673767
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(c1cnc(NCC2Cc3c(OC2)cccc3)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)NCC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C18H21N3O2/c1-21(2)18(22)15-7-8-17(20-11-15)19-10-13-9-14-5-3-4-6-16(14)23-12-13/h3-8,11,13H,9-10,12H2,1-2H3,(H,19,20)
• InChIKey: YFFGZIHHMMWJLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)amino]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-[(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)amino]-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-[(3,4-dihydro-2H-chromen-3-ylmethyl)amino]-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7808639
• LogD (pH = 7.4): 1.907363
• Log P: 1.9092612
• 摩尔折射率: 91.7522 cm^3
• 极化性: 33.91635 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.43
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4