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

• ChemBase编号: 664013
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H31N3O2/c1-4-6-18-16(11-20-24-18)19(23)22-10-5-9-21(12-15-7-8-15)17(13-22)14(2)3/h11,14-15,17H,4-10,12-13H2,1-3H3
• InChIKey: BXMITBGNFHFWPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-2-(propan-2-yl)-4-(5-propyl-1,2-oxazole-4-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-(5-propyl-1,2-oxazole-4-carbonyl)-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(5-propyl-4-isoxazolyl)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): -0.4527774
• LogD (pH = 7.4): 1.0924842
• Log P: 2.7941628
• 摩尔折射率: 96.9184 cm^3
• 极化性: 36.76713 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: 2.38
• LOG S: -3.66
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6