1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-methyl-3-[2-(oxan-2-yl)ethyl]urea

• ChemBase编号: 353756
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: C(=O)(Nc1ccc(SCc2occc2)cc1)N(CCC1OCCCC1)C
• Canonical SMILES: O=C(N(CCC1CCCCO1)C)Nc1ccc(cc1)SCc1ccco1
• InChI: InChI=1S/C20H26N2O3S/c1-22(12-11-17-5-2-3-13-24-17)20(23)21-16-7-9-19(10-8-16)26-15-18-6-4-14-25-18/h4,6-10,14,17H,2-3,5,11-13,15H2,1H3,(H,21,23)
• InChIKey: KASHRNJATQQRCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-methyl-3-[2-(oxan-2-yl)ethyl]urea
• IUPAC传统名: 1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-methyl-3-[2-(oxan-2-yl)ethyl]urea
• 别名: N'-{4-[(2-furylmethyl)thio]phenyl}-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.454388
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4011316
• LogD (pH = 7.4): 3.4011314
• Log P: 3.4011316
• 摩尔折射率: 107.0778 cm^3
• 极化性: 40.540565 Å^3
• 极化表面积: 54.71 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.1
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7