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

• ChemBase编号: 396998
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)c(noc1C)c1ccccc1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1c(C)onc1c1ccccc1)C
• InChI: InChI=1S/C23H31N3O2/c1-16(2)20-15-26(13-7-12-25(20)14-18-10-11-18)23(27)21-17(3)28-24-22(21)19-8-5-4-6-9-19/h4-6,8-9,16,18,20H,7,10-15H2,1-3H3
• InChIKey: CBVFIERJVQDETE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(5-methyl-3-phenyl-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): 0.52508813
• LogD (pH = 7.4): 1.9344798
• Log P: 3.8601475
• 摩尔折射率: 112.5576 cm^3
• 极化性: 44.04549 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: 2.62
• LOG S: -4.22
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5