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

• ChemBase编号: 837935
• 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)cc(no1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1onc(c1)C(C)C)C
• InChI: InChI=1S/C19H31N3O2/c1-13(2)16-10-18(24-20-16)19(23)22-9-5-8-21(11-15-6-7-15)17(12-22)14(3)4/h10,13-15,17H,5-9,11-12H2,1-4H3
• InChIKey: OQYOZWXQGQXOGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-2-(propan-2-yl)-4-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-(3-isopropyl-1,2-oxazole-5-carbonyl)-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(3-isopropyl-5-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): -0.29036793
• LogD (pH = 7.4): 1.2916995
• Log P: 2.9224038
• 摩尔折射率: 96.3141 cm^3
• 极化性: 36.767944 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.34
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5