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

• ChemBase编号: 632770
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1c(cc(o1)CN1CC(N(CC2CC2)CCC1)C(C)C)c1ncccc1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C21H30N4O/c1-16(2)21-15-24(10-5-11-25(21)13-17-7-8-17)14-18-12-20(23-26-18)19-6-3-4-9-22-19/h3-4,6,9,12,16-17,21H,5,7-8,10-11,13-15H2,1-2H3
• InChIKey: USWHMWNSWNPAQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.54
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.06

JChem

• 摩尔折射率: 104.4274 cm^3
• 极化性: 41.938114 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33684286
• LogD (pH = 7.4): 0.6898112
• Log P: 3.3921695