4-(cyclopropylmethyl)-1-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 713193
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(CN(C(=O)CCc2cc(no2)O)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)CCc1onc(c1)O)C
• InChI: InChI=1S/C18H27N3O4/c1-12(2)15-11-20(8-7-18(24)21(15)10-13-3-4-13)17(23)6-5-14-9-16(22)19-25-14/h9,12-13,15H,3-8,10-11H2,1-2H3,(H,19,22)
• InChIKey: UDFOFOIHOIQSKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[3-(3-hydroxyisoxazol-5-yl)propanoyl]-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2587576
• LogD (pH = 7.4): 0.048236415
• Log P: 1.3840317
• 摩尔折射率: 93.1371 cm^3
• 极化性: 35.567245 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.03
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6