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

• ChemBase编号: 831033
• 分子式: C24H26N2O3S
• 平均质量: 422.53984
• 单一同位素质量: 422.1664137
• SMILES: N(C(=O)c1ncccc1)(Cc1cc(OCCc2sccc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1ccccn1)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C24H26N2O3S/c27-24(23-10-1-2-12-25-23)26(18-21-8-4-13-28-21)17-19-6-3-7-20(16-19)29-14-11-22-9-5-15-30-22/h1-3,5-7,9-10,12,15-16,21H,4,8,11,13-14,17-18H2
• InChIKey: LZJWCTXNVFPYDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3508077
• LogD (pH = 7.4): 4.3508224
• Log P: 4.350823
• 摩尔折射率: 118.0993 cm^3
• 极化性: 45.397823 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 4.08
• LOG S: -5.43
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9