1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]urea

• ChemBase编号: 633180
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: n1c(c(sc1C)CNC(=O)Nc1cc2c(OCCO2)cc1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)Nc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C16H19N3O3S/c1-3-12-15(23-10(2)18-12)9-17-16(20)19-11-4-5-13-14(8-11)22-7-6-21-13/h4-5,8H,3,6-7,9H2,1-2H3,(H2,17,19,20)
• InChIKey: DKCLQHSNEVMOKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]urea
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]urea
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.6917305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0835302
• LogD (pH = 7.4): 2.084878
• Log P: 2.0848954
• 摩尔折射率: 88.716 cm^3
• 极化性: 33.435425 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.72
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 4