2-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 663635
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N1(C(=O)CCN(CC1C(C)C)CC(=O)Nc1nccs1)CC1CC1
• Canonical SMILES: O=C(Nc1nccs1)CN1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C17H26N4O2S/c1-12(2)14-10-20(11-15(22)19-17-18-6-8-24-17)7-5-16(23)21(14)9-13-3-4-13/h6,8,12-14H,3-5,7,9-11H2,1-2H3,(H,18,19,22)
• InChIKey: XWFGLILPYAKDPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide
• 别名: 2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-N-1,3-thiazol-2-ylacetamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.61519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1612581
• LogD (pH = 7.4): 1.6999156
• Log P: 1.7140256
• 摩尔折射率: 94.8187 cm^3
• 极化性: 36.407852 Å^3
• 极化表面积: 65.54 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.24
• 极化表面积: 65.54 Å^2