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

• ChemBase编号: 792549
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(C(=O)N2CC(C2)Oc2cc(ccc2)C)sc(nc1)CN1CCCC1
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C19H23N3O2S/c1-14-5-4-6-15(9-14)24-16-11-22(12-16)19(23)17-10-20-18(25-17)13-21-7-2-3-8-21/h4-6,9-10,16H,2-3,7-8,11-13H2,1H3
• InChIKey: UAWHMVBMXQMSKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4765202
• LogD (pH = 7.4): 2.475566
• Log P: 2.5285442
• 摩尔折射率: 98.6276 cm^3
• 极化性: 37.803818 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: 1.75
• LOG S: -3.3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5