1-(4-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 858521
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: c1(cc(c(cc1OCC)C)CN1CCN(C(=O)COC)CCC1)C(C)C
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cc(C(C)C)c(cc1C)OCC
• InChI: InChI=1S/C21H34N2O3/c1-6-26-20-12-17(4)18(13-19(20)16(2)3)14-22-8-7-9-23(11-10-22)21(24)15-25-5/h12-13,16H,6-11,14-15H2,1-5H3
• InChIKey: RKQVBRWHCORPOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[(4-ethoxy-5-isopropyl-2-methylphenyl)methyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• 别名: 1-(4-ethoxy-5-isopropyl-2-methylbenzyl)-4-(methoxyacetyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55745983
• LogD (pH = 7.4): 2.2876887
• Log P: 2.832062
• 摩尔折射率: 106.6846 cm^3
• 极化性: 41.16673 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.9
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7