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

• ChemBase编号: 609310
• 分子式: C19H34N4
• 平均质量: 318.50006
• 单一同位素质量: 318.27834711
• SMILES: N1(C(CN(Cc2n(ccn2)CCC)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CCCn1ccnc1CN1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H34N4/c1-4-9-22-12-8-20-19(22)15-21-10-5-11-23(13-17-6-7-17)18(14-21)16(2)3/h8,12,16-18H,4-7,9-11,13-15H2,1-3H3
• InChIKey: OMZHUWDRCGGAGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9501743
• LogD (pH = 7.4): 0.013278037
• Log P: 2.9640722
• 摩尔折射率: 97.3237 cm^3
• 极化性: 38.139904 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.49
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7