3-chloro-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 518920
• 分子式: C25H25ClN2O3
• 平均质量: 436.9306
• 单一同位素质量: 436.15537035
• SMILES: N(C(=O)c1cc(Cl)ccc1)(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCOC1
• InChI: InChI=1S/C25H25ClN2O3/c26-22-7-4-6-21(14-22)25(29)28(16-23-8-1-2-11-27-23)15-19-5-3-9-24(13-19)31-18-20-10-12-30-17-20/h1-9,11,13-14,20H,10,12,15-18H2
• InChIKey: BITYSULPGDZPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3-chloro-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)benzamide
• 别名: 3-chloro-N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0314727
• LogD (pH = 7.4): 4.048905
• Log P: 4.0491323
• 摩尔折射率: 121.3376 cm^3
• 极化性: 46.839558 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -5.97
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8