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

• ChemBase编号: 685690
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(C(CN(CC(=O)Nc2noc(c2)C)CCC1)C(C)C)CC1CC1
• Canonical SMILES: O=C(Nc1noc(c1)C)CN1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C18H30N4O2/c1-13(2)16-11-21(7-4-8-22(16)10-15-5-6-15)12-18(23)19-17-9-14(3)24-20-17/h9,13,15-16H,4-8,10-12H2,1-3H3,(H,19,20,23)
• InChIKey: GTEXZCRVMIGHBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.51

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.112511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2283962
• LogD (pH = 7.4): -0.45875788
• Log P: 1.9366945
• 摩尔折射率: 97.5271 cm^3
• 极化性: 36.65609 Å^3
• 极化表面积: 61.61 Å^2