N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 517235
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C18H22N2O4S/c1-10(2)18-20-11(3)16(25-18)17(21)19-9-12-7-14-15(8-13(12)22-4)24-6-5-23-14/h7-8,10H,5-6,9H2,1-4H3,(H,19,21)
• InChIKey: SBEZHYWFYFVUHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.789652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4166284
• LogD (pH = 7.4): 2.4166849
• Log P: 2.4166858
• 摩尔折射率: 95.2924 cm^3
• 极化性: 36.476017 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.13
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5