1-benzyl-6-(cyclopropylmethoxy)-4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-1,4-diazepan-2-one

• ChemBase编号: 337959
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: c1(CC(=O)N2CC(=O)N(CC(C2)OCC2CC2)Cc2ccccc2)c(onc1C)C
• Canonical SMILES: O=C(N1CC(OCC2CC2)CN(C(=O)C1)Cc1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C23H29N3O4/c1-16-21(17(2)30-24-16)10-22(27)26-13-20(29-15-19-8-9-19)12-25(23(28)14-26)11-18-6-4-3-5-7-18/h3-7,19-20H,8-15H2,1-2H3
• InChIKey: JZVYARIOQXMJSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-6-(cyclopropylmethoxy)-4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-1,4-diazepan-2-one
• IUPAC传统名: 1-benzyl-6-(cyclopropylmethoxy)-4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-1,4-diazepan-2-one
• 别名: 1-benzyl-6-(cyclopropylmethoxy)-4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.40093
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4115429
• LogD (pH = 7.4): 1.4115897
• Log P: 1.4115903
• 摩尔折射率: 113.1639 cm^3
• 极化性: 43.203613 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.29
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7