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

• ChemBase编号: 586844
• 分子式: C28H32ClN3O3S
• 平均质量: 526.08998
• 单一同位素质量: 525.18529058
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCC2CN(CCC2)C)OCCN(C(=O)Cc2nc(sc2)C)C1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)Cc1csc(n1)C)c1cccc(c1)Cl
• InChI: InChI=1S/C28H32ClN3O3S/c1-19-30-25(18-36-19)14-27(33)32-9-10-34-28-23(16-32)11-22(21-6-3-7-24(29)12-21)13-26(28)35-17-20-5-4-8-31(2)15-20/h3,6-7,11-13,18,20H,4-5,8-10,14-17H2,1-2H3
• InChIKey: PDYWSKWKGZMOMX-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-(2-methyl-1,3-thiazol-4-yl)ethan-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-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 7-(3-chlorophenyl)-9-[(1-methyl-3-piperidinyl)methoxy]-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3133451
• LogD (pH = 7.4): 2.969156
• Log P: 4.4369507
• 摩尔折射率: 143.9396 cm^3
• 极化性: 56.983173 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 4.55
• LOG S: -6.28
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6