N-methyl-2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase编号: 619392
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H20N4O3/c1-21(10-14-12-6-2-5-9-16(12)25-20-14)17(23)11-22-15-8-4-3-7-13(15)19-18(22)24/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,19,24)
• InChIKey: ZYSVNHQYGHMEIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(2-oxo-3H-1,3-benzodiazol-1-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.872877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6956388
• LogD (pH = 7.4): 1.6956384
• Log P: 1.6956398
• 摩尔折射率: 93.857 cm^3
• 极化性: 34.439552 Å^3
• 极化表面积: 78.68 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: 1
• Log P: 1.45
• LOG S: -2.92
• 极化表面积: 84.13 Å^2
• 可自由旋转的化学键: 4