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

• ChemBase编号: 728540
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)CC2CC2)C(C)C)c(noc1)c1ccccc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1conc1c1ccccc1)C
• InChI: InChI=1S/C22H27N3O3/c1-15(2)19-13-24(11-10-20(26)25(19)12-16-8-9-16)22(27)18-14-28-23-21(18)17-6-4-3-5-7-17/h3-7,14-16,19H,8-13H2,1-2H3
• InChIKey: NXMMMVVHCLVEOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(3-phenyl-1,2-oxazole-4-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(3-phenylisoxazol-4-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): 2.9373868
• LogD (pH = 7.4): 2.9373875
• Log P: 2.9373875
• 摩尔折射率: 106.923 cm^3
• 极化性: 41.95136 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: 1.16
• LOG S: -2.97
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5