N-[3-(4-methoxyphenyl)propyl]-6-[(oxolan-3-yl)amino]pyridine-3-carboxamide

• ChemBase编号: 341911
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)NCCCc2ccc(cc2)OC)cnc(NC2CCOC2)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)NC1COCC1
• InChI: InChI=1S/C20H25N3O3/c1-25-18-7-4-15(5-8-18)3-2-11-21-20(24)16-6-9-19(22-13-16)23-17-10-12-26-14-17/h4-9,13,17H,2-3,10-12,14H2,1H3,(H,21,24)(H,22,23)
• InChIKey: PWQYNPOFTJAZHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methoxyphenyl)propyl]-6-[(oxolan-3-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-methoxyphenyl)propyl]-6-(oxolan-3-ylamino)pyridine-3-carboxamide
• 别名: N-[3-(4-methoxyphenyl)propyl]-6-(tetrahydrofuran-3-ylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.632178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9807968
• LogD (pH = 7.4): 2.0966692
• Log P: 2.0983834
• 摩尔折射率: 102.4254 cm^3
• 极化性: 38.371315 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.19
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 8