methyl[(3-{2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](1,3-thiazol-4-ylmethyl)amine

• ChemBase编号: 529062
• 分子式: C23H32N4O3S
• 平均质量: 444.59018
• 单一同位素质量: 444.2195119
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(Cc2ncsc2)C)ccc1)C1OCCC1
• Canonical SMILES: CN(Cc1cscn1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C23H32N4O3S/c1-25(16-20-17-31-18-24-20)15-19-4-2-5-21(14-19)29-13-11-26-7-9-27(10-8-26)23(28)22-6-3-12-30-22/h2,4-5,14,17-18,22H,3,6-13,15-16H2,1H3
• InChIKey: VJNVQXWVOABUEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-{2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](1,3-thiazol-4-ylmethyl)amine
• IUPAC传统名: methyl[(3-{2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](1,3-thiazol-4-ylmethyl)amine
• 别名: N-methyl-1-(3-{2-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]ethoxy}phenyl)-N-(1,3-thiazol-4-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 19.929493
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.33306274
• LogD (pH = 7.4): 1.6498928
• Log P: 1.7579998
• 摩尔折射率: 122.4428 cm^3
• 极化性: 47.656292 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.24
• LOG S: -0.21
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 9