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

• ChemBase编号: 598394
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: n1c(scc1CN(Cc1c(cc2c(c1)OCCO2)OC)C)C(C)C
• Canonical SMILES: COc1cc2OCCOc2cc1CN(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C18H24N2O3S/c1-12(2)18-19-14(11-24-18)10-20(3)9-13-7-16-17(8-15(13)21-4)23-6-5-22-16/h7-8,11-12H,5-6,9-10H2,1-4H3
• InChIKey: SZFFSFTVGRAPGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5525303
• LogD (pH = 7.4): 3.087752
• Log P: 3.1014285
• 摩尔折射率: 94.9622 cm^3
• 极化性: 37.020245 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.4
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6