N-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[(1-methylpiperidin-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 460894
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)N(CC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CN(C(=O)c1noc(c1)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C21H27N5O2/c1-15-22-18-9-4-5-10-20(18)26(15)14-17-12-19(23-28-17)21(27)25(3)13-16-8-6-7-11-24(16)2/h4-5,9-10,12,16H,6-8,11,13-14H2,1-3H3
• InChIKey: IAGGBLQJCXTKCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[(1-methylpiperidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[(1-methylpiperidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[(1-methyl-2-piperidinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9693189
• LogD (pH = 7.4): 1.4292637
• Log P: 2.227885
• 摩尔折射率: 108.5691 cm^3
• 极化性: 42.113667 Å^3
• 极化表面积: 67.4 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: 6
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.62
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5