N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-2-methyl-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 773391
• 分子式: C24H30FNO3
• 平均质量: 399.4983032
• 单一同位素质量: 399.22097205
• SMILES: N(C(=O)C(C)C)(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1)C(C)C
• InChI: InChI=1S/C24H30FNO3/c1-18(2)24(27)26(17-22-10-6-13-28-22)16-19-7-5-9-21(15-19)29-14-12-20-8-3-4-11-23(20)25/h3-5,7-9,11,15,18,22H,6,10,12-14,16-17H2,1-2H3
• InChIKey: GGWSSBXZBKIXRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-2-methyl-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-2-methyl-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-2-methyl-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8018126
• LogD (pH = 7.4): 4.801813
• Log P: 4.801813
• 摩尔折射率: 112.3752 cm^3
• 极化性: 43.44108 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 4.87
• LOG S: -5.19
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8