4-(cyclopropylmethyl)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 732359
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(C(=O)CCN(Cc2n(cnc2)CCOC)CC1C(C)C)CC1CC1
• Canonical SMILES: COCCn1cncc1CN1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H32N4O2/c1-15(2)18-13-21(7-6-19(24)23(18)11-16-4-5-16)12-17-10-20-14-22(17)8-9-25-3/h10,14-16,18H,4-9,11-13H2,1-3H3
• InChIKey: JMXLQDRIDQSVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5692463
• LogD (pH = 7.4): 0.85912555
• Log P: 1.1614023
• 摩尔折射率: 99.1602 cm^3
• 极化性: 38.496147 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.42
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8