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

• ChemBase编号: 401094
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: N1(C(=O)CCN(CC1C(C)C)CC(=O)N)CC1CC1
• Canonical SMILES: NC(=O)CN1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C14H25N3O2/c1-10(2)12-8-16(9-13(15)18)6-5-14(19)17(12)7-11-3-4-11/h10-12H,3-9H2,1-2H3,(H2,15,18)
• InChIKey: QPWYZPCCECPHCD-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]acetamide
• IUPAC传统名: 2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]acetamide
• 别名: 2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.349852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2278043
• LogD (pH = 7.4): 0.023867732
• Log P: 0.1297383
• 摩尔折射率: 73.6819 cm^3
• 极化性: 29.011415 Å^3
• 极化表面积: 66.64 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: 1
• Log P: 0.91
• LOG S: -1.93
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5