3-chloro-N-cyclopropyl-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}benzamide

• ChemBase编号: 561143
• 分子式: C24H23ClN2O3
• 平均质量: 422.90402
• 单一同位素质量: 422.13972029
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCc2ccncc2)c(cc1)OC)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1OCc1ccncc1)CN(C(=O)c1cccc(c1)Cl)C1CC1
• InChI: InChI=1S/C24H23ClN2O3/c1-29-22-8-5-18(13-23(22)30-16-17-9-11-26-12-10-17)15-27(21-6-7-21)24(28)19-3-2-4-20(25)14-19/h2-5,8-14,21H,6-7,15-16H2,1H3
• InChIKey: ISQZSFDNDVWGTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopropyl-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}benzamide
• IUPAC传统名: 3-chloro-N-cyclopropyl-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}benzamide
• 别名: 3-chloro-N-cyclopropyl-N-[4-methoxy-3-(4-pyridinylmethoxy)benzyl]benzamide

理论计算性质

JChem

• LogD (pH = 5.5): 4.1525064
• LogD (pH = 7.4): 4.2552505
• Log P: 4.2567787
• 摩尔折射率: 116.9405 cm^3
• 极化性: 44.98163 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 3.86
• LOG S: -5.2
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0