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

• ChemBase编号: 840846
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(C(=O)CCN(Cc2n(ccn2)CC)CC1C(C)C)CC1CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C18H30N4O/c1-4-21-10-8-19-17(21)13-20-9-7-18(23)22(11-15-5-6-15)16(12-20)14(2)3/h8,10,14-16H,4-7,9,11-13H2,1-3H3
• InChIKey: IMKHCFUXZWMHTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.455108
• LogD (pH = 7.4): 1.6120182
• Log P: 1.7183511
• 摩尔折射率: 92.3148 cm^3
• 极化性: 35.959244 Å^3
• 极化表面积: 41.37 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: 2.55
• LOG S: -3.7
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6