3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}propanamide

• ChemBase编号: 415443
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: n1c(n[nH]c1CCNC(=O)CCN1Cc2c(OC(C1)CCCC)cccc2)c1ccncc1
• Canonical SMILES: CCCCC1CN(CCC(=O)NCCc2[nH]nc(n2)c2ccncc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C25H32N6O2/c1-2-3-7-21-18-31(17-20-6-4-5-8-22(20)33-21)16-12-24(32)27-15-11-23-28-25(30-29-23)19-9-13-26-14-10-19/h4-6,8-10,13-14,21H,2-3,7,11-12,15-18H2,1H3,(H,27,32)(H,28,29,30)
• InChIKey: ILZMOGPNBVUKLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-{2-[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 8.194509
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.39202106
• LogD (pH = 7.4): 2.139365
• Log P: 2.567642
• 摩尔折射率: 139.4973 cm^3
• 极化性: 50.00504 Å^3
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.55
• LOG S: -5.58
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 8