2,4-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 315637
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(c(nc(s1)C)C)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: Cc1nc(c(s1)C(=O)NCC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C17H20N2O2S/c1-11-16(22-12(2)19-11)17(20)18-10-13-7-8-21-15-6-4-3-5-14(15)9-13/h3-6,13H,7-10H2,1-2H3,(H,18,20)
• InChIKey: SNNXKJHSDGHWJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: 2,4-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.948534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2846067
• LogD (pH = 7.4): 2.2846997
• Log P: 2.2847009
• 摩尔折射率: 87.2296 cm^3
• 极化性: 33.232693 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.04
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3