N,N-dimethyl-1-(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 355690
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(C(=O)N2CC(CC2)N(C)C)noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C19H22N4O3S/c1-12-20-16-8-14(4-5-18(16)27-12)25-11-15-9-17(21-26-15)19(24)23-7-6-13(10-23)22(2)3/h4-5,8-9,13H,6-7,10-11H2,1-3H3
• InChIKey: WRUXLMQTRJSOSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-[(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-3-isoxazolyl)carbonyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3608156
• LogD (pH = 7.4): 0.31269708
• Log P: 1.738574
• 摩尔折射率: 103.0502 cm^3
• 极化性: 40.177322 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: 2.13
• LOG S: -2.92
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4