5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)-N-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 696036
• 分子式: C21H25N3O4S
• 平均质量: 415.5059
• 单一同位素质量: 415.1565773
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)N(CC1OCCC1)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C)CC1CCCO1
• InChI: InChI=1S/C21H25N3O4S/c1-3-8-24(12-16-5-4-9-26-16)21(25)19-11-17(28-23-19)13-27-15-6-7-20-18(10-15)22-14(2)29-20/h6-7,10-11,16H,3-5,8-9,12-13H2,1-2H3
• InChIKey: DBJHZYITQBOACY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)-N-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)-N-propyl-1,2-oxazole-3-carboxamide
• 别名: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-propyl-N-(tetrahydro-2-furanylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0664363
• LogD (pH = 7.4): 3.0696063
• Log P: 3.069647
• 摩尔折射率: 109.9918 cm^3
• 极化性: 43.035545 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.79
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6