N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 377706
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(=O)n(c2c(o1)ccc(c2)C(=O)NCCc1nc2c(s1)CCC2)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)c(=O)o2)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C17H17N3O3S/c1-20-12-9-10(5-6-13(12)23-17(20)22)16(21)18-8-7-15-19-11-3-2-4-14(11)24-15/h5-6,9H,2-4,7-8H2,1H3,(H,18,21)
• InChIKey: QRBYFTKEOZMRLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.452021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9766989
• LogD (pH = 7.4): 1.977485
• Log P: 1.9774951
• 摩尔折射率: 89.5981 cm^3
• 极化性: 33.742138 Å^3
• 极化表面积: 71.53 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: 1.26
• LOG S: -2.78
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 4