N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 639068
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H22N2O3S/c1-11(2)18-20-12(3)16(24-18)17(21)19-10-13-5-6-14-15(9-13)23-8-4-7-22-14/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,19,21)
• InChIKey: GESSOWWAEWVBFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.843612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6342592
• LogD (pH = 7.4): 2.634316
• Log P: 2.6343167
• 摩尔折射率: 93.6946 cm^3
• 极化性: 35.767807 Å^3
• 极化表面积: 60.45 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: 3.6
• LOG S: -4.8
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4