N-methyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide

• ChemBase编号: 569875
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(cc(o1)c1ccccc1)CN(C(=O)CN1CCN(CCC1)C)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H26N4O2/c1-21-9-6-10-23(12-11-21)15-19(24)22(2)14-17-13-18(25-20-17)16-7-4-3-5-8-16/h3-5,7-8,13H,6,9-12,14-15H2,1-2H3
• InChIKey: JBFYWXBRQVXFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
• 别名: N-methyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-phenylisoxazol-3-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0262806
• LogD (pH = 7.4): -0.28783494
• Log P: 0.95335853
• 摩尔折射率: 99.1499 cm^3
• 极化性: 39.218494 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.83
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5