3-cyclopropyl-3-[(5-methylthiophen-2-yl)methyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 677073
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: C(=O)(N(C1CC1)Cc1sc(cc1)C)Nc1c(OCC2OCCC2)cccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(s1)C)Nc1ccccc1OCC1CCCO1
• InChI: InChI=1S/C21H26N2O3S/c1-15-8-11-18(27-15)13-23(16-9-10-16)21(24)22-19-6-2-3-7-20(19)26-14-17-5-4-12-25-17/h2-3,6-8,11,16-17H,4-5,9-10,12-14H2,1H3,(H,22,24)
• InChIKey: CTDUDGSZKKDOIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-3-[(5-methylthiophen-2-yl)methyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-cyclopropyl-3-[(5-methylthiophen-2-yl)methyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-cyclopropyl-N-[(5-methyl-2-thienyl)methyl]-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.83246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3344603
• LogD (pH = 7.4): 4.334445
• Log P: 4.3344603
• 摩尔折射率: 107.879 cm^3
• 极化性: 41.005165 Å^3
• 极化表面积: 50.8 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: 2.97
• LOG S: -4.55
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7