N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide

• ChemBase编号: 471252
• 分子式: C25H38N2O4
• 平均质量: 430.58022
• 单一同位素质量: 430.28315771
• SMILES: N(C(=O)C1CCCCC1)(Cc1ccc(cc1)OCCN1CCOCC1)CC1OCCC1
• Canonical SMILES: O=C(C1CCCCC1)N(Cc1ccc(cc1)OCCN1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C25H38N2O4/c28-25(22-5-2-1-3-6-22)27(20-24-7-4-15-30-24)19-21-8-10-23(11-9-21)31-18-14-26-12-16-29-17-13-26/h8-11,22,24H,1-7,12-20H2
• InChIKey: SWSXJIRVWBQFDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• IUPAC传统名: N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• 别名: N-{4-[2-(4-morpholinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1252272
• LogD (pH = 7.4): 3.2428896
• Log P: 3.316101
• 摩尔折射率: 121.8856 cm^3
• 极化性: 47.924282 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.95
• LOG S: -2.51
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9