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

• ChemBase编号: 564514
• 分子式: C18H32N4
• 平均质量: 304.47348
• 单一同位素质量: 304.26269704
• SMILES: N1(C(CN(Cc2n(ccn2)CC)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CCn1ccnc1CN1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C18H32N4/c1-4-21-11-8-19-18(21)14-20-9-5-10-22(12-16-6-7-16)17(13-20)15(2)3/h8,11,15-17H,4-7,9-10,12-14H2,1-3H3
• InChIKey: CAHRGWQTMJGCLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4754303
• LogD (pH = 7.4): -0.50956863
• Log P: 2.4415498
• 摩尔折射率: 92.7997 cm^3
• 极化性: 36.294765 Å^3
• 极化表面积: 24.3 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: 2.95
• LOG S: -2.93
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6