N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 754245
• 分子式: C25H26ClN3O2
• 平均质量: 435.94584
• 单一同位素质量: 435.17135477
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)C)CC(=O)NC(c1ccc(cc1)Cl)c1ccncc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccncc1)NC(=O)CN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C25H26ClN3O2/c1-17-3-8-23-21(13-17)15-29(14-18(2)31-23)16-24(30)28-25(20-9-11-27-12-10-20)19-4-6-22(26)7-5-19/h3-13,18,25H,14-16H2,1-2H3,(H,28,30)
• InChIKey: OMNCVFCVVCAPCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.22787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1019688
• LogD (pH = 7.4): 4.2413
• Log P: 4.305245
• 摩尔折射率: 122.9017 cm^3
• 极化性: 47.80357 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.49
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5