1-(cyclopropylmethyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 424751
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)ncoc1C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ncoc1C)C
• InChI: InChI=1S/C17H27N3O2/c1-12(2)15-10-20(17(21)16-13(3)22-11-18-16)8-4-7-19(15)9-14-5-6-14/h11-12,14-15H,4-10H2,1-3H3
• InChIKey: VAQBAOYKADWQRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4798257
• LogD (pH = 7.4): 0.036384236
• Log P: 1.7902681
• 摩尔折射率: 86.6888 cm^3
• 极化性: 33.091057 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: 1.36
• LOG S: -2.59
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4