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

• ChemBase编号: 442363
• 分子式: C27H25ClN2O3S
• 平均质量: 493.017
• 单一同位素质量: 492.12744135
• SMILES: N(C(=O)c1cc(Cl)ccc1)(Cc1cc(c(cc1)OCCc1sccc1)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1OCCc1cccs1)CN(C(=O)c1cccc(c1)Cl)Cc1ccccn1
• InChI: InChI=1S/C27H25ClN2O3S/c1-32-26-16-20(10-11-25(26)33-14-12-24-9-5-15-34-24)18-30(19-23-8-2-3-13-29-23)27(31)21-6-4-7-22(28)17-21/h2-11,13,15-17H,12,14,18-19H2,1H3
• InChIKey: LVVOIYWBARFWJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.781042
• LogD (pH = 7.4): 5.798475
• Log P: 5.798702
• 摩尔折射率: 135.575 cm^3
• 极化性: 52.039 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.63
• LOG S: -7.29
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9