3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-[4-(thiophen-2-ylmethoxy)phenyl]urea

• ChemBase编号: 581695
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: C(=O)(Nc1ccc(OCc2sccc2)cc1)NCC1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)Nc1ccc(cc1)OCc1cccs1
• InChI: InChI=1S/C19H24N2O4S/c22-14-19(7-9-24-10-8-19)13-20-18(23)21-15-3-5-16(6-4-15)25-12-17-2-1-11-26-17/h1-6,11,22H,7-10,12-14H2,(H2,20,21,23)
• InChIKey: VDWAKWHBHPFGOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-[4-(thiophen-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-[4-(thiophen-2-ylmethoxy)phenyl]urea
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N'-[4-(2-thienylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.141181
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0997865
• LogD (pH = 7.4): 2.0997865
• Log P: 2.0997865
• 摩尔折射率: 101.9264 cm^3
• 极化性: 38.77409 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.69
• LOG S: -3.39
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 7