N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 475963
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCOCC1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H20N4O3S/c1-21(12-17-19-14-4-2-3-5-16(14)26-17)18(23)15-10-13(25-20-15)11-22-6-8-24-9-7-22/h2-5,10H,6-9,11-12H2,1H3
• InChIKey: IUFBHEITGSUNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4317499
• LogD (pH = 7.4): 1.5997732
• Log P: 1.602397
• 摩尔折射率: 98.5048 cm^3
• 极化性: 38.44457 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.87
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5