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

• ChemBase编号: 377200
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)CC(=O)NCCCc1cnccc1
• Canonical SMILES: CCC1CN(CC(=O)NCCCc2cccnc2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C22H29N3O3/c1-3-19-15-25(14-18-12-20(27-2)8-9-21(18)28-19)16-22(26)24-11-5-7-17-6-4-10-23-13-17/h4,6,8-10,12-13,19H,3,5,7,11,14-16H2,1-2H3,(H,24,26)
• InChIKey: UKIJZMRPQDTQHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.205433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.392184
• LogD (pH = 7.4): 2.4515867
• Log P: 2.5016198
• 摩尔折射率: 109.1161 cm^3
• 极化性: 42.6325 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.31
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6