2-(2-methoxyethyl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 313783
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C(=O)(N(C1c2c(CCC1)cccc2)C)c1cc2oc(nc2cc1)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C22H24N2O3/c1-24(19-9-5-7-15-6-3-4-8-17(15)19)22(25)16-10-11-18-20(14-16)27-21(23-18)12-13-26-2/h3-4,6,8,10-11,14,19H,5,7,9,12-13H2,1-2H3
• InChIKey: LNRQOJRUXXXSLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-methoxyethyl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.517077
• LogD (pH = 7.4): 3.5170798
• Log P: 3.5170798
• 摩尔折射率: 103.9828 cm^3
• 极化性: 40.790573 Å^3
• 极化表面积: 55.57 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: 2.84
• LOG S: -4.28
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5