{[3-(3-fluorophenyl)oxolan-3-yl]methyl}[2-methyl-1-(morpholin-4-yl)propan-2-yl]amine

• ChemBase编号: 615379
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: C1(c2cc(F)ccc2)(CNC(CN2CCOCC2)(C)C)COCC1
• Canonical SMILES: Fc1cccc(c1)C1(COCC1)CNC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C19H29FN2O2/c1-18(2,14-22-7-10-23-11-8-22)21-13-19(6-9-24-15-19)16-4-3-5-17(20)12-16/h3-5,12,21H,6-11,13-15H2,1-2H3
• InChIKey: WRSCMHPXPBGGGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)oxolan-3-yl]methyl}[2-methyl-1-(morpholin-4-yl)propan-2-yl]amine
• IUPAC传统名: {[3-(3-fluorophenyl)oxolan-3-yl]methyl}[2-methyl-1-(morpholin-4-yl)propan-2-yl]amine
• 别名: N-{[3-(3-fluorophenyl)tetrahydro-3-furanyl]methyl}-2-methyl-1-(4-morpholinyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2289541
• LogD (pH = 7.4): -0.22689578
• Log P: 2.0920496
• 摩尔折射率: 94.092 cm^3
• 极化性: 36.820282 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.51
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 6