3-(cyclohex-1-en-1-ylmethyl)-1-[4-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 775566
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(Nc1ccc(OCC2OCCC2)cc1)NCC1=CCCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCO1)NCC1=CCCCC1
• InChI: InChI=1S/C19H26N2O3/c22-19(20-13-15-5-2-1-3-6-15)21-16-8-10-17(11-9-16)24-14-18-7-4-12-23-18/h5,8-11,18H,1-4,6-7,12-14H2,(H2,20,21,22)
• InChIKey: ZECVTHCTURXXMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclohex-1-en-1-ylmethyl)-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-(cyclohex-1-en-1-ylmethyl)-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-(cyclohex-1-en-1-ylmethyl)-N'-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.170488
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.148662
• LogD (pH = 7.4): 3.1486619
• Log P: 3.148662
• 摩尔折射率: 95.7303 cm^3
• 极化性: 36.268894 Å^3
• 极化表面积: 59.59 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: 2
• Log P: 3.06
• LOG S: -4.22
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6