3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 718347
• 分子式: C23H32ClN3O4
• 平均质量: 449.97088
• 单一同位素质量: 449.2081342
• SMILES: C(=O)(C1CN(C(=O)CCN2Cc3c(OC(C2)C)ccc(c3)Cl)CCC1)N1CCOCC1
• Canonical SMILES: CC1CN(CCC(=O)N2CCCC(C2)C(=O)N2CCOCC2)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C23H32ClN3O4/c1-17-14-25(15-19-13-20(24)4-5-21(19)31-17)8-6-22(28)27-7-2-3-18(16-27)23(29)26-9-11-30-12-10-26/h4-5,13,17-18H,2-3,6-12,14-16H2,1H3
• InChIKey: IJIPKGFSVVXZKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
• 别名: 7-chloro-2-methyl-4-{3-[3-(4-morpholinylcarbonyl)-1-piperidinyl]-3-oxopropyl}-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): -0.37113193
• LogD (pH = 7.4): 1.2628963
• Log P: 1.6123989
• 摩尔折射率: 119.6361 cm^3
• 极化性: 46.657883 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -1.72
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4