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

• ChemBase编号: 650258
• 分子式: C24H26N2O3S
• 平均质量: 422.53984
• 单一同位素质量: 422.1664137
• SMILES: N(C(=O)c1cnccc1)(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1cccnc1)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C24H26N2O3S/c27-24(21-5-2-10-25-15-21)26(17-23-7-3-11-28-23)16-20-4-1-6-22(14-20)29-12-8-19-9-13-30-18-19/h1-2,4-6,9-10,13-15,18,23H,3,7-8,11-12,16-17H2
• InChIKey: CAOCPXIYJPDRMM-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-3-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)pyridine-3-carboxamide
• 别名: N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8276227
• LogD (pH = 7.4): 3.8324707
• Log P: 3.832533
• 摩尔折射率: 118.5768 cm^3
• 极化性: 45.389717 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: -5.16
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9