N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 574195
• 分子式: C23H23N3O2S
• 平均质量: 405.51262
• 单一同位素质量: 405.15109799
• SMILES: n1c(oc2c1cc(C(=O)N(CCc1c(ncs1)C)C)cc2)CCc1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C23H23N3O2S/c1-16-21(29-15-24-16)12-13-26(2)23(27)18-9-10-20-19(14-18)25-22(28-20)11-8-17-6-4-3-5-7-17/h3-7,9-10,14-15H,8,11-13H2,1-2H3
• InChIKey: YERJROPEFOKXGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9552383
• LogD (pH = 7.4): 3.9555635
• Log P: 3.9555678
• 摩尔折射率: 114.4205 cm^3
• 极化性: 44.429054 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -5.72
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7