1-(cyclopropylmethyl)-4-[2-(1H-imidazol-2-yl)benzoyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 461564
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(N1CC(N(CC2CC2)CCC1)C(C)C)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccccc1c1ncc[nH]1)C
• InChI: InChI=1S/C22H30N4O/c1-16(2)20-15-26(13-5-12-25(20)14-17-8-9-17)22(27)19-7-4-3-6-18(19)21-23-10-11-24-21/h3-4,6-7,10-11,16-17,20H,5,8-9,12-15H2,1-2H3,(H,23,24)
• InChIKey: UUIHVESGAFABMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[2-(1H-imidazol-2-yl)benzoyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[2-(1H-imidazol-2-yl)benzoyl]-2-isopropyl-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-4-[2-(1H-imidazol-2-yl)benzoyl]-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 12.355204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.77902776
• LogD (pH = 7.4): 0.98163784
• Log P: 3.1692653
• 摩尔折射率: 119.2581 cm^3
• 极化性: 42.423916 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.67
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5