N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-3-(1H-pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 391313
• 分子式: C31H30N4O3S
• 平均质量: 538.6599
• 单一同位素质量: 538.20386184
• SMILES: N(C(=O)c1cc(Cn2nccc2)ccc1)(Cc1cc(c(cc1)OCCc1sccc1)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1OCCc1cccs1)CN(C(=O)c1cccc(c1)Cn1cccn1)Cc1ccccn1
• InChI: InChI=1S/C31H30N4O3S/c1-37-30-20-25(11-12-29(30)38-17-13-28-10-5-18-39-28)21-34(23-27-9-2-3-14-32-27)31(36)26-8-4-7-24(19-26)22-35-16-6-15-33-35/h2-12,14-16,18-20H,13,17,21-23H2,1H3
• InChIKey: IMSFSIWVVOEZFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-3-(1H-pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-3-(pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-{3-methoxy-4-[2-(2-thienyl)ethoxy]benzyl}-3-(1H-pyrazol-1-ylmethyl)-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.3292074
• LogD (pH = 7.4): 5.3467617
• Log P: 5.34699
• 摩尔折射率: 164.2862 cm^3
• 极化性: 58.32937 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.53
• LOG S: -8.1
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 11