3-(cyclobutylmethyl)-1-(4-fluoro-3-methoxyphenyl)-3-(oxolan-2-ylmethyl)urea

• ChemBase编号: 570446
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: C(=O)(N(CC1OCCC1)CC1CCC1)Nc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)NC(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C18H25FN2O3/c1-23-17-10-14(7-8-16(17)19)20-18(22)21(11-13-4-2-5-13)12-15-6-3-9-24-15/h7-8,10,13,15H,2-6,9,11-12H2,1H3,(H,20,22)
• InChIKey: LEVZDCXZFJPHLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclobutylmethyl)-1-(4-fluoro-3-methoxyphenyl)-3-(oxolan-2-ylmethyl)urea
• IUPAC传统名: 3-(cyclobutylmethyl)-1-(4-fluoro-3-methoxyphenyl)-3-(oxolan-2-ylmethyl)urea
• 别名: N-(cyclobutylmethyl)-N'-(4-fluoro-3-methoxyphenyl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.281043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9535284
• LogD (pH = 7.4): 2.953528
• Log P: 2.9535284
• 摩尔折射率: 90.8684 cm^3
• 极化性: 34.373016 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.19
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6