N-methyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase编号: 606276
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(noc2c1CCCC2)CN(C(=O)CN1CCN(c2ncccn2)CC1)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H26N6O2/c1-23(13-16-15-5-2-3-6-17(15)27-22-16)18(26)14-24-9-11-25(12-10-24)19-20-7-4-8-21-19/h4,7-8H,2-3,5-6,9-14H2,1H3
• InChIKey: MUNZEKDYKUUAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-[4-(2-pyrimidinyl)-1-piperazinyl]-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7445635
• LogD (pH = 7.4): 1.179279
• Log P: 1.188916
• 摩尔折射率: 103.8933 cm^3
• 极化性: 38.507614 Å^3
• 极化表面积: 78.6 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: 1.53
• LOG S: -3.21
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5