1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one

• ChemBase编号: 315704
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N1(C(=O)c2cc(ccc2)C)CC(=O)N(CC(C1)OCC1CC1)Cc1ccccc1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CC(OCC2CC2)CN(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C24H28N2O3/c1-18-6-5-9-21(12-18)24(28)26-15-22(29-17-20-10-11-20)14-25(23(27)16-26)13-19-7-3-2-4-8-19/h2-9,12,20,22H,10-11,13-17H2,1H3
• InChIKey: SEMJMIBXDTVXND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one
• 别名: 1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.388617
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2493694
• LogD (pH = 7.4): 3.2493694
• Log P: 3.2493694
• 摩尔折射率: 112.9705 cm^3
• 极化性: 43.373928 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.6
• LOG S: -3.61
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6