3-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase编号: 533813
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: n1c(scc1CN(C(=O)Nc1cc2c(cc1C)OCCO2)C)C(C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C18H23N3O3S/c1-11(2)17-19-13(10-25-17)9-21(4)18(22)20-14-8-16-15(7-12(14)3)23-5-6-24-16/h7-8,10-11H,5-6,9H2,1-4H3,(H,20,22)
• InChIKey: NCVJVDYOJUQHSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}urea
• IUPAC传统名: 3-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-3-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-N'-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.694268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.182048
• LogD (pH = 7.4): 3.1826336
• Log P: 3.1826413
• 摩尔折射率: 98.3306 cm^3
• 极化性: 37.105835 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 3.05
• LOG S: -4.44
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4