N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 466341
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NCc1ccc2c(c1)CC(O2)(C)C)C
• InChI: InChI=1S/C18H23N3O2S/c1-5-19-17-21-11(2)15(24-17)16(22)20-10-12-6-7-14-13(8-12)9-18(3,4)23-14/h6-8H,5,9-10H2,1-4H3,(H,19,21)(H,20,22)
• InChIKey: VGYJTBJMYIKSMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.335123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7876525
• LogD (pH = 7.4): 2.7878401
• Log P: 2.7878428
• 摩尔折射率: 97.4752 cm^3
• 极化性: 36.212345 Å^3
• 极化表面积: 63.25 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: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.49
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5