methyl(oxolan-3-ylmethyl){[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine

• ChemBase编号: 432534
• 分子式: C13H22N2OS
• 平均质量: 254.39158
• 单一同位素质量: 254.14528433
• SMILES: n1c(scc1CN(CC1COCC1)C)C(C)C
• Canonical SMILES: CN(Cc1csc(n1)C(C)C)CC1COCC1
• InChI: InChI=1S/C13H22N2OS/c1-10(2)13-14-12(9-17-13)7-15(3)6-11-4-5-16-8-11/h9-11H,4-8H2,1-3H3
• InChIKey: NMJMCXJXMCLJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(oxolan-3-ylmethyl){[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine
• IUPAC传统名: [(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)(oxolan-3-ylmethyl)amine
• 别名: 1-(2-isopropyl-1,3-thiazol-4-yl)-N-methyl-N-(tetrahydro-3-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14216174
• LogD (pH = 7.4): 1.5634837
• Log P: 2.040269
• 摩尔折射率: 71.5227 cm^3
• 极化性: 27.923767 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -1.53
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5