2-cyclohexyl-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 637711
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1c(oc2c1ccc(C(=O)N(CC1N(C)CCCC1)C)c2)C1CCCCC1
• Canonical SMILES: CN1CCCCC1CN(C(=O)c1ccc2c(c1)oc(n2)C1CCCCC1)C
• InChI: InChI=1S/C22H31N3O2/c1-24-13-7-6-10-18(24)15-25(2)22(26)17-11-12-19-20(14-17)27-21(23-19)16-8-4-3-5-9-16/h11-12,14,16,18H,3-10,13,15H2,1-2H3
• InChIKey: BQUMPROKJFYPNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-cyclohexyl-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-cyclohexyl-N-methyl-N-[(1-methyl-2-piperidinyl)methyl]-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): 1.0554228
• LogD (pH = 7.4): 2.8265357
• Log P: 3.7832024
• 摩尔折射率: 107.0691 cm^3
• 极化性: 42.437122 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.4
• LOG S: -3.26
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4