1-(cyclopropylmethyl)-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 593621
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)COC)CCC1)C(C)C)CC1CC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C22H36N2O2/c1-17(2)21-15-23(10-5-11-24(21)14-18-6-7-18)13-19-8-9-22(26-4)20(12-19)16-25-3/h8-9,12,17-18,21H,5-7,10-11,13-16H2,1-4H3
• InChIKey: DMTAYFRAOOYBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[4-methoxy-3-(methoxymethyl)benzyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2176198
• LogD (pH = 7.4): 0.52383685
• Log P: 3.624475
• 摩尔折射率: 108.9029 cm^3
• 极化性: 42.766823 Å^3
• 极化表面积: 24.94 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: 3.59
• LOG S: -3.89
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8