N-(oxolan-2-ylmethyl)-N-{[3-(thiophen-3-ylmethoxy)phenyl]methyl}pyridine-3-carboxamide

• ChemBase编号: 319857
• 分子式: C23H24N2O3S
• 平均质量: 408.51326
• 单一同位素质量: 408.15076364
• SMILES: N(C(=O)c1cnccc1)(Cc1cc(OCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1cccnc1)N(Cc1cccc(c1)OCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C23H24N2O3S/c26-23(20-5-2-9-24-13-20)25(15-22-7-3-10-27-22)14-18-4-1-6-21(12-18)28-16-19-8-11-29-17-19/h1-2,4-6,8-9,11-13,17,22H,3,7,10,14-16H2
• InChIKey: KHWRVWYOYIOUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-{[3-(thiophen-3-ylmethoxy)phenyl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-{[3-(thiophen-3-ylmethoxy)phenyl]methyl}pyridine-3-carboxamide
• 别名: N-(tetrahydro-2-furanylmethyl)-N-[3-(3-thienylmethoxy)benzyl]nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5389614
• LogD (pH = 7.4): 3.5438094
• Log P: 3.5438719
• 摩尔折射率: 113.8218 cm^3
• 极化性: 43.627975 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 3.75
• LOG S: -4.84
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8