2-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 517000
• 分子式: C22H34ClN3O3
• 平均质量: 423.97666
• 单一同位素质量: 423.22886964
• SMILES: N1(Cc2c(OC(C1)CC)cc(cc2)Cl)CC(=O)NCC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CNC(=O)CN1CC(CC)Oc2c(C1)ccc(c2)Cl
• InChI: InChI=1S/C22H34ClN3O3/c1-3-20-15-26(14-18-4-5-19(23)12-21(18)29-20)16-22(27)24-13-17-6-8-25(9-7-17)10-11-28-2/h4-5,12,17,20H,3,6-11,13-16H2,1-2H3,(H,24,27)
• InChIKey: YWJGEMULOKHVGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}acetamide
• 别名: 2-(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.957301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2835401
• LogD (pH = 7.4): 0.88981813
• Log P: 2.4637365
• 摩尔折射率: 116.9586 cm^3
• 极化性: 45.83529 Å^3
• 极化表面积: 54.04 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: 3.65
• LOG S: -2.8
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6