1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 662884
• 分子式: C20H22FNO2S
• 平均质量: 359.4575832
• 单一同位素质量: 359.13552817
• SMILES: C1(C(=O)N(Cc2cscc2)CC2OCCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C20H22FNO2S/c21-17-5-3-16(4-6-17)20(8-9-20)19(23)22(12-15-7-11-25-14-15)13-18-2-1-10-24-18/h3-7,11,14,18H,1-2,8-10,12-13H2
• InChIKey: YIGDBOXHJBRUJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-(tetrahydro-2-furanylmethyl)-N-(3-thienylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9528842
• LogD (pH = 7.4): 3.9528844
• Log P: 3.9528844
• 摩尔折射率: 96.444 cm^3
• 极化性: 37.10281 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.23
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6