benzyl[(4-methyl-1,3-thiazol-5-yl)methyl](oxolan-3-ylmethyl)amine

• ChemBase编号: 408897
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: c1(c(ncs1)C)CN(CC1COCC1)Cc1ccccc1
• Canonical SMILES: Cc1ncsc1CN(Cc1ccccc1)CC1COCC1
• InChI: InChI=1S/C17H22N2OS/c1-14-17(21-13-18-14)11-19(10-16-7-8-20-12-16)9-15-5-3-2-4-6-15/h2-6,13,16H,7-12H2,1H3
• InChIKey: SXEMPNVKMLENSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl[(4-methyl-1,3-thiazol-5-yl)methyl](oxolan-3-ylmethyl)amine
• IUPAC传统名: benzyl[(4-methyl-1,3-thiazol-5-yl)methyl](oxolan-3-ylmethyl)amine
• 别名: N-benzyl-1-(4-methyl-1,3-thiazol-5-yl)-N-(tetrahydrofuran-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.49440172
• LogD (pH = 7.4): 1.1875439
• Log P: 2.580493
• 摩尔折射率: 87.391 cm^3
• 极化性: 33.82991 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.41
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6