N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 490806
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: N(C(=O)c1ccncc1)(Cc1ccc(cc1)OCCN1CCOCC1)CC1OCCC1
• Canonical SMILES: O=C(c1ccncc1)N(Cc1ccc(cc1)OCCN1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C24H31N3O4/c28-24(21-7-9-25-10-8-21)27(19-23-2-1-14-30-23)18-20-3-5-22(6-4-20)31-17-13-26-11-15-29-16-12-26/h3-10,23H,1-2,11-19H2
• InChIKey: VDEHFFDMBHVKJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• 别名: N-{4-[2-(4-morpholinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.64545494
• LogD (pH = 7.4): 1.7658556
• Log P: 1.8391007
• 摩尔折射率: 119.197 cm^3
• 极化性: 46.087055 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.47
• LOG S: -1.79
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9