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

• ChemBase编号: 465895
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N(C(=O)C1CCC1)(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1)C1CCC1
• InChI: InChI=1S/C23H28N2O3/c26-23(20-6-4-7-20)25(15-21-8-1-2-11-24-21)14-18-5-3-9-22(13-18)28-17-19-10-12-27-16-19/h1-3,5,8-9,11,13,19-20H,4,6-7,10,12,14-17H2
• InChIKey: LIQAYXHXGNGNDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7976058
• LogD (pH = 7.4): 2.8150506
• Log P: 2.815278
• 摩尔折射率: 107.8625 cm^3
• 极化性: 42.23468 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: 1.69
• LOG S: -3.86
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8