1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane

• ChemBase编号: 699112
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2CCN(CCC2)CCCc2ccccc2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c25-21(19-20(18-9-10-18)26-16-22-19)24-13-5-12-23(14-15-24)11-4-8-17-6-2-1-3-7-17/h1-3,6-7,16,18H,4-5,8-15H2
• InChIKey: KEPPGBCXECLNQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
• IUPAC传统名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
• 别名: 1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4-(3-phenylpropyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0052297898
• LogD (pH = 7.4): 1.778261
• Log P: 2.5870929
• 摩尔折射率: 102.4944 cm^3
• 极化性: 38.915257 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.65
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6