N-(oxolan-2-ylmethyl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)thiophene-2-carboxamide

• ChemBase编号: 611552
• 分子式: C24H26N2O3S
• 平均质量: 422.53984
• 单一同位素质量: 422.1664137
• SMILES: N(C(=O)c1sccc1)(Cc1ccc(cc1)OCCc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(c1cccs1)N(Cc1ccc(cc1)OCCc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C24H26N2O3S/c27-24(23-7-4-16-30-23)26(18-22-6-3-14-28-22)17-19-8-10-21(11-9-19)29-15-12-20-5-1-2-13-25-20/h1-2,4-5,7-11,13,16,22H,3,6,12,14-15,17-18H2
• InChIKey: GQPKTCXPVKQJAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)thiophene-2-carboxamide
• 别名: N-{4-[2-(2-pyridinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8068388
• LogD (pH = 7.4): 3.9917862
• Log P: 3.9947958
• 摩尔折射率: 117.7831 cm^3
• 极化性: 45.411976 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: 3.82
• LOG S: -5.18
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9