2-methoxy-1-{4-[(2-propoxynaphthalen-1-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 503944
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(c2c(ccc1OCCC)cccc2)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: CCCOc1ccc2c(c1CN1CCCN(CC1)C(=O)COC)cccc2
• InChI: InChI=1S/C22H30N2O3/c1-3-15-27-21-10-9-18-7-4-5-8-19(18)20(21)16-23-11-6-12-24(14-13-23)22(25)17-26-2/h4-5,7-10H,3,6,11-17H2,1-2H3
• InChIKey: WTJYQABERNMPMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[(2-propoxynaphthalen-1-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[(2-propoxynaphthalen-1-yl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-4-[(2-propoxy-1-naphthyl)methyl]-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): 0.19478641
• LogD (pH = 7.4): 1.94831
• Log P: 2.5856307
• 摩尔折射率: 108.4268 cm^3
• 极化性: 43.31919 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: 3.54
• LOG S: -4.92
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7