4-(cyclopropylmethyl)-3-(propan-2-yl)-1-(2,4,5-trimethylbenzoyl)-1,4-diazepan-5-one

• ChemBase编号: 746735
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(CN(C(=O)c2cc(c(cc2C)C)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1cc(C)c(cc1C)C)C
• InChI: InChI=1S/C22H32N2O2/c1-14(2)20-13-23(9-8-21(25)24(20)12-18-6-7-18)22(26)19-11-16(4)15(3)10-17(19)5/h10-11,14,18,20H,6-9,12-13H2,1-5H3
• InChIKey: XABPSQDMCIMMBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-(2,4,5-trimethylbenzoyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(2,4,5-trimethylbenzoyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-(2,4,5-trimethylbenzoyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.08003
• LogD (pH = 7.4): 4.0800304
• Log P: 4.0800304
• 摩尔折射率: 105.8404 cm^3
• 极化性: 40.30192 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.69
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4