3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[4-(oxan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 531275
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: n1c(csc1C)CNC(=O)Nc1ccc(OCC2OCCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCCO1)NCc1csc(n1)C
• InChI: InChI=1S/C18H23N3O3S/c1-13-20-15(12-25-13)10-19-18(22)21-14-5-7-16(8-6-14)24-11-17-4-2-3-9-23-17/h5-8,12,17H,2-4,9-11H2,1H3,(H2,19,21,22)
• InChIKey: QOMLPVYPCNRZBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.154461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3933835
• LogD (pH = 7.4): 2.3943632
• Log P: 2.3943756
• 摩尔折射率: 97.5528 cm^3
• 极化性: 37.194504 Å^3
• 极化表面积: 72.48 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: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.38
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6