N-methyl-N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 739321
• 分子式: C20H22N2OS
• 平均质量: 338.46648
• 单一同位素质量: 338.14528433
• SMILES: n1c(c(oc1c1sccc1)C)CN(C1c2c(CCC1)cccc2)C
• Canonical SMILES: Cc1oc(nc1CN(C1CCCc2c1cccc2)C)c1cccs1
• InChI: InChI=1S/C20H22N2OS/c1-14-17(21-20(23-14)19-11-6-12-24-19)13-22(2)18-10-5-8-15-7-3-4-9-16(15)18/h3-4,6-7,9,11-12,18H,5,8,10,13H2,1-2H3
• InChIKey: VGIBQNXZSSUUCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-methyl-N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-methyl-N-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-1,2,3,4-tetrahydro-1-naphthalenamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 4.84
• LOG S: -4.34
• 极化表面积: 29.27 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2351418
• LogD (pH = 7.4): 3.9928162
• Log P: 4.6527514
• 摩尔折射率: 108.7235 cm^3
• 极化性: 38.387745 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4