4-(cyclopropylmethyl)-1-[2-(3,4-dimethylphenoxy)acetyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 664224
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(CN(C(=O)COc2cc(c(cc2)C)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)COc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C22H32N2O3/c1-15(2)20-13-23(10-9-21(25)24(20)12-18-6-7-18)22(26)14-27-19-8-5-16(3)17(4)11-19/h5,8,11,15,18,20H,6-7,9-10,12-14H2,1-4H3
• InChIKey: ZGBDNVSCOWABNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.567541
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2293377
• LogD (pH = 7.4): 3.2293382
• Log P: 3.2293384
• 摩尔折射率: 106.0908 cm^3
• 极化性: 41.2748 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: 3.56
• LOG S: -4.96
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6