5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole

• ChemBase编号: 397185
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(C(=O)N2C(CC2)c2cc(OC)ccc2)sc(nc1)CN1CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C19H23N3O2S/c1-24-15-6-4-5-14(11-15)16-7-10-22(16)19(23)17-12-20-18(25-17)13-21-8-2-3-9-21/h4-6,11-12,16H,2-3,7-10,13H2,1H3
• InChIKey: YPSHIKPXQFIIFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole
• IUPAC传统名: 5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole
• 别名: 5-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9466887
• LogD (pH = 7.4): 1.9449674
• Log P: 1.9978348
• 摩尔折射率: 98.9754 cm^3
• 极化性: 37.874718 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.04
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5