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

• ChemBase编号: 659548
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(c2cc(no2)C(=O)N2CC(N(C(=O)CC2)CC2CC2)C(C)C)c(n(nc1)C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1noc(c1)c1cnn(c1C)C)C
• InChI: InChI=1S/C21H29N5O3/c1-13(2)18-12-25(8-7-20(27)26(18)11-15-5-6-15)21(28)17-9-19(29-23-17)16-10-22-24(4)14(16)3/h9-10,13,15,18H,5-8,11-12H2,1-4H3
• InChIKey: LBFLOCLWVWQZAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)isoxazol-3-yl]carbonyl}-3-isopropyl-1,4-diazepan-5-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.44
• 极化表面积: 84.47 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4847218
• LogD (pH = 7.4): 1.4848088
• Log P: 1.48481
• 摩尔折射率: 120.8536 cm^3
• 极化性: 42.321056 Å^3
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 5