6-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 824022
• 分子式: C25H21N3O2
• 平均质量: 395.45314
• 单一同位素质量: 395.16337693
• SMILES: C(=O)(c1cnc(c2c3OCCc3ccc2)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: O=C(c1ccc(nc1)c1cccc2c1OCC2)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C25H21N3O2/c1-28(16-20-11-9-17-5-2-3-8-22(17)27-20)25(29)19-10-12-23(26-15-19)21-7-4-6-18-13-14-30-24(18)21/h2-12,15H,13-14,16H2,1H3
• InChIKey: OSUWGUIMFKXDQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 6-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-N-(quinolin-2-ylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9276447
• LogD (pH = 7.4): 3.9323976
• Log P: 3.9324584
• 摩尔折射率: 115.3216 cm^3
• 极化性: 46.729805 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 2.38
• LOG S: -4.12
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4