4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 664179
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C19H29N3O3/c1-12(2)16-11-21(8-7-18(23)22(16)10-14-5-6-14)19(24)15-9-17(13(3)4)25-20-15/h9,12-14,16H,5-8,10-11H2,1-4H3
• InChIKey: POAFCEXUKLFKLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(5-isopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(5-isopropylisoxazol-3-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.377218
• LogD (pH = 7.4): 2.3772187
• Log P: 2.3772187
• 摩尔折射率: 95.9321 cm^3
• 极化性: 36.48474 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.76
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5