1-(cyclopropylmethyl)-4-(dimethyl-1,3-oxazole-4-carbonyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 552240
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)nc(oc1C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1nc(oc1C)C)C
• InChI: InChI=1S/C18H29N3O2/c1-12(2)16-11-21(9-5-8-20(16)10-15-6-7-15)18(22)17-13(3)23-14(4)19-17/h12,15-16H,5-11H2,1-4H3
• InChIKey: CDDGVKZGPMRHFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3677036
• LogD (pH = 7.4): 0.13339476
• Log P: 1.9133328
• 摩尔折射率: 91.1295 cm^3
• 极化性: 34.853756 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.42
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4