N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 730017
• 分子式: C18H17N5O3S
• 平均质量: 383.42428
• 单一同位素质量: 383.10521043
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: Cc1onc(c1)c1nnc(o1)CCC(=O)N(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C18H17N5O3S/c1-11-9-13(22-26-11)18-21-20-15(25-18)7-8-17(24)23(2)10-16-19-12-5-3-4-6-14(12)27-16/h3-6,9H,7-8,10H2,1-2H3
• InChIKey: ANZCMILGOOFZHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4555646
• LogD (pH = 7.4): 1.4556147
• Log P: 1.4556154
• 摩尔折射率: 110.2648 cm^3
• 极化性: 38.830757 Å^3
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.67
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 6