2-(2H-1,2,3-benzotriazol-2-yl)-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]acetamide

• ChemBase编号: 733955
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCCN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)Cn2nc3c(n2)cccc3)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C22H27N5O3/c1-3-17-14-26(13-16-12-18(29-2)8-9-21(16)30-17)11-10-23-22(28)15-27-24-19-6-4-5-7-20(19)25-27/h4-9,12,17H,3,10-11,13-15H2,1-2H3,(H,23,28)
• InChIKey: NTJLZNBLRDVSGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]acetamide
• 别名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.047751
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0167912
• LogD (pH = 7.4): 2.4154935
• Log P: 2.5766475
• 摩尔折射率: 124.9316 cm^3
• 极化性: 45.127865 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 4.12
• LOG S: -3.23
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5