N-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 692917
• 分子式: C20H22FNO
• 平均质量: 311.3931832
• 单一同位素质量: 311.16854255
• SMILES: C1(c2cc(F)ccc2)(CNC2Cc3c(C2)cccc3)COCC1
• Canonical SMILES: Fc1cccc(c1)C1(COCC1)CNC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H22FNO/c21-18-7-3-6-17(12-18)20(8-9-23-14-20)13-22-19-10-15-4-1-2-5-16(15)11-19/h1-7,12,19,22H,8-11,13-14H2
• InChIKey: STQBYTNUMPNEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: N-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-2,3-dihydro-1H-inden-2-amine
• 别名: 2,3-dihydro-1H-inden-2-yl{[3-(3-fluorophenyl)tetrahydro-3-furanyl]methyl}amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.48500624
• LogD (pH = 7.4): 1.1317846
• Log P: 3.7075438
• 摩尔折射率: 90.2888 cm^3
• 极化性: 34.828743 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.51
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 4