N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}pyridine-2-carboxamide

• ChemBase编号: 862196
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: C(=O)(N(Cc1cc(c(c(c1)OC)OCC1OCCC1)OC)C1CCCC1)c1ncccc1
• Canonical SMILES: COc1cc(CN(C(=O)c2ccccn2)C2CCCC2)cc(c1OCC1CCCO1)OC
• InChI: InChI=1S/C25H32N2O5/c1-29-22-14-18(15-23(30-2)24(22)32-17-20-10-7-13-31-20)16-27(19-8-3-4-9-19)25(28)21-11-5-6-12-26-21/h5-6,11-12,14-15,19-20H,3-4,7-10,13,16-17H2,1-2H3
• InChIKey: XEKTZEXBQLUQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}pyridine-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}pyridine-2-carboxamide
• 别名: N-cyclopentyl-N-[3,5-dimethoxy-4-(tetrahydro-2-furanylmethoxy)benzyl]-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4641514
• LogD (pH = 7.4): 3.4641662
• Log P: 3.4641664
• 摩尔折射率: 121.071 cm^3
• 极化性: 47.079178 Å^3
• 极化表面积: 70.12 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: 2.82
• LOG S: -4.14
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7