2-butyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 411494
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)N(CC1CCN(CC1)CCOC)C)c2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N(CC1CCN(CC1)CCOC)C
• InChI: InChI=1S/C22H33N3O3/c1-4-5-6-21-23-19-15-18(7-8-20(19)28-21)22(26)24(2)16-17-9-11-25(12-10-17)13-14-27-3/h7-8,15,17H,4-6,9-14,16H2,1-3H3
• InChIKey: HDSMXVGLGPBTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-butyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-1,3-benzoxazole-5-carboxamide
• 别名: 2-butyl-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-methyl-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33473843
• LogD (pH = 7.4): 1.3299813
• Log P: 2.771027
• 摩尔折射率: 111.1771 cm^3
• 极化性: 43.852448 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.01
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6