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

• ChemBase编号: 744405
• 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(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1ccccn1)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C24H26N2O3S/c27-24(23-8-1-2-11-25-23)26(17-22-7-4-12-28-22)16-20-5-3-6-21(15-20)29-13-9-19-10-14-30-18-19/h1-3,5-6,8,10-11,14-15,18,22H,4,7,9,12-13,16-17H2
• InChIKey: JMZAMGRIYNULBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)pyridine-2-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)pyridine-2-carboxamide
• 别名: N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-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): 4.218368
• LogD (pH = 7.4): 4.2183833
• Log P: 4.2183833
• 摩尔折射率: 118.2048 cm^3
• 极化性: 45.39467 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: -5.4
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9