2-methoxy-1-{4-[(5-phenylthiophen-2-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 323516
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: s1c(ccc1CN1CCN(C(=O)COC)CCC1)c1ccccc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C19H24N2O2S/c1-23-15-19(22)21-11-5-10-20(12-13-21)14-17-8-9-18(24-17)16-6-3-2-4-7-16/h2-4,6-9H,5,10-15H2,1H3
• InChIKey: HMYQXAQDYFHSHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[(5-phenylthiophen-2-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[(5-phenylthiophen-2-yl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-4-[(5-phenyl-2-thienyl)methyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14181837
• LogD (pH = 7.4): 1.6308446
• Log P: 2.4313076
• 摩尔折射率: 98.051 cm^3
• 极化性: 39.20771 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.21
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5