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

• ChemBase编号: 444872
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: n1nc2c(n1CCCNC(=O)CN1Cc3c(OC(C1)CC)ccc(c3)OC)cccc2
• Canonical SMILES: CCC1CN(CC(=O)NCCCn2nnc3c2cccc3)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C23H29N5O3/c1-3-18-15-27(14-17-13-19(30-2)9-10-22(17)31-18)16-23(29)24-11-6-12-28-21-8-5-4-7-20(21)25-26-28/h4-5,7-10,13,18H,3,6,11-12,14-16H2,1-2H3,(H,24,29)
• InChIKey: JFQYMOUCDXDNDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.281384
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5579983
• LogD (pH = 7.4): 2.5262802
• Log P: 2.5749824
• 摩尔折射率: 129.4749 cm^3
• 极化性: 46.973686 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.92
• LOG S: -3.88
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6