3-methyl-1-[4-(oxolan-2-ylmethoxy)phenyl]-3-(thiophen-3-ylmethyl)urea

• ChemBase编号: 844574
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: C(=O)(N(Cc1cscc1)C)Nc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: O=C(N(Cc1cscc1)C)Nc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C18H22N2O3S/c1-20(11-14-8-10-24-13-14)18(21)19-15-4-6-16(7-5-15)23-12-17-3-2-9-22-17/h4-8,10,13,17H,2-3,9,11-12H2,1H3,(H,19,21)
• InChIKey: DODVGVXOKZYIAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.017983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0905957
• LogD (pH = 7.4): 3.0905955
• Log P: 3.0905957
• 摩尔折射率: 95.8274 cm^3
• 极化性: 36.28987 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: 2.09
• LOG S: -3.51
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6