3-(2-methyl-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: 724798
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: n1c(n[nH]c1CCNC(=O)CCN1Cc2c(OC(C1)C)cccc2)c1ccncc1
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cccc2)NCCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C22H26N6O2/c1-16-14-28(15-18-4-2-3-5-19(18)30-16)13-9-21(29)24-12-8-20-25-22(27-26-20)17-6-10-23-11-7-17/h2-7,10-11,16H,8-9,12-15H2,1H3,(H,24,29)(H,25,26,27)
• InChIKey: NLKZGYUFWJNZAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-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-methyl-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-methyl-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: 8.721836
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.80797964
• LogD (pH = 7.4): 0.9510094
• Log P: 1.3495833
• 摩尔折射率: 125.7713 cm^3
• 极化性: 44.47934 Å^3
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.96
• LOG S: -4.58
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 7