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

• ChemBase编号: 524530
• 分子式: C26H31F3N2O4
• 平均质量: 492.5305496
• 单一同位素质量: 492.22359214
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)(Cc1ccc(cc1)OCCN1CCOCC1)CC1OCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N(Cc1ccc(cc1)OCCN1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C26H31F3N2O4/c27-26(28,29)22-7-5-21(6-8-22)25(32)31(19-24-2-1-14-34-24)18-20-3-9-23(10-4-20)35-17-13-30-11-15-33-16-12-30/h3-10,24H,1-2,11-19H2
• InChIKey: MVVJQXCJVAOTMI-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)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
• 别名: N-{4-[2-(4-morpholinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.743757
• LogD (pH = 7.4): 3.8614116
• Log P: 3.9346216
• 摩尔折射率: 127.3276 cm^3
• 极化性: 48.020626 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.58
• LOG S: -4.12
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9