N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(dimethylamino)pyridine-3-carboxamide

• ChemBase编号: 767277
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c(nccc1)N(C)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CN(c1ncccc1C(=O)NCC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C18H21N3O2/c1-21(2)17-15(7-5-9-19-17)18(22)20-11-13-10-14-6-3-4-8-16(14)23-12-13/h3-9,13H,10-12H2,1-2H3,(H,20,22)
• InChIKey: XFYARKFKOLADRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(dimethylamino)pyridine-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(dimethylamino)pyridine-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(dimethylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.22261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.153996
• LogD (pH = 7.4): 2.318257
• Log P: 2.3208508
• 摩尔折射率: 91.0903 cm^3
• 极化性: 33.992542 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: 2.84
• LOG S: -3.9
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4