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

• ChemBase编号: 472144
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1cnn(c1)CCNC(=O)CCN1Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(CCC(=O)NCCn2cncn2)Cc2c(O1)cccc2
• InChI: InChI=1S/C20H29N5O2/c1-2-3-7-18-14-24(13-17-6-4-5-8-19(17)27-18)11-9-20(26)22-10-12-25-16-21-15-23-25/h4-6,8,15-16,18H,2-3,7,9-14H2,1H3,(H,22,26)
• InChIKey: PFOGZBGXJAYRED-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-(1H-1,2,4-triazol-1-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(1H-1,2,4-triazol-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.329007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79838413
• LogD (pH = 7.4): 0.950686
• Log P: 2.088472
• 摩尔折射率: 116.9091 cm^3
• 极化性: 40.628098 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.9
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7