N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-N-methylcycloheptanamine

• ChemBase编号: 865109
• 分子式: C19H28FNO
• 平均质量: 305.4301232
• 单一同位素质量: 305.21549274
• SMILES: C1(CN(C2CCCCCC2)C)(c2ccc(cc2)F)COCC1
• Canonical SMILES: CN(C1CCCCCC1)CC1(COCC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H28FNO/c1-21(18-6-4-2-3-5-7-18)14-19(12-13-22-15-19)16-8-10-17(20)11-9-16/h8-11,18H,2-7,12-15H2,1H3
• InChIKey: CRGODGAQCACTMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-N-methylcycloheptanamine
• IUPAC传统名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-N-methylcycloheptanamine
• 别名: N-{[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}-N-methylcycloheptanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.74715495
• LogD (pH = 7.4): 1.503365
• Log P: 4.221641
• 摩尔折射率: 88.8513 cm^3
• 极化性: 34.596703 Å^3
• 极化表面积: 12.47 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: 0
• Log P: 4.13
• LOG S: -3.95
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4