1-[4-(3-fluorophenyl)phenyl]-3-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-methylurea

• ChemBase编号: 679351
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: C(=O)(N(CC1(CC1)CO)C)Nc1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: OCC1(CC1)CN(C(=O)Nc1ccc(cc1)c1cccc(c1)F)C
• InChI: InChI=1S/C19H21FN2O2/c1-22(12-19(13-23)9-10-19)18(24)21-17-7-5-14(6-8-17)15-3-2-4-16(20)11-15/h2-8,11,23H,9-10,12-13H2,1H3,(H,21,24)
• InChIKey: JLUVEDMMIUNBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-fluorophenyl)phenyl]-3-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-methylurea
• IUPAC传统名: 1-[4-(3-fluorophenyl)phenyl]-3-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-methylurea
• 别名: N'-(3'-fluorobiphenyl-4-yl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.37897
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.992497
• LogD (pH = 7.4): 2.9924967
• Log P: 2.992497
• 摩尔折射率: 92.8585 cm^3
• 极化性: 36.030975 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.99
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5