1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethan-1-one

• ChemBase编号: 379196
• 分子式: C30H33ClN2O3
• 平均质量: 505.04762
• 单一同位素质量: 504.21797061
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCC2CN(CCC2)C)OCCN(C(=O)Cc2ccccc2)C1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccccc1)c1cccc(c1)Cl
• InChI: InChI=1S/C30H33ClN2O3/c1-32-12-6-9-23(19-32)21-36-28-18-25(24-10-5-11-27(31)17-24)16-26-20-33(13-14-35-30(26)28)29(34)15-22-7-3-2-4-8-22/h2-5,7-8,10-11,16-18,23H,6,9,12-15,19-21H2,1H3
• InChIKey: ZIFXLUFTCVJGSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
• 别名: 7-(3-chlorophenyl)-9-[(1-methyl-3-piperidinyl)methoxy]-4-(phenylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1469946
• LogD (pH = 7.4): 3.8014653
• Log P: 5.269243
• 摩尔折射率: 144.6625 cm^3
• 极化性: 57.468765 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.7
• LOG S: -6.52
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6