1-(cyclopropylmethyl)-2-(propan-2-yl)-4-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,4-diazepane

• ChemBase编号: 447262
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(C(CN(Cc2cc(no2)c2cnccc2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C21H30N4O/c1-16(2)21-15-24(9-4-10-25(21)13-17-6-7-17)14-19-11-20(23-26-19)18-5-3-8-22-12-18/h3,5,8,11-12,16-17,21H,4,6-7,9-10,13-15H2,1-2H3
• InChIKey: XSYNZDIGWJWXMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.75188303
• LogD (pH = 7.4): 0.29343393
• Log P: 3.0063193
• 摩尔折射率: 104.7994 cm^3
• 极化性: 41.93167 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.58
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6