3-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 688223
• 分子式: C25H32ClN3O3
• 平均质量: 457.99288
• 单一同位素质量: 457.21321958
• SMILES: N1(C(=O)CCN2Cc3c(OC(C2)CC)cc(cc3)Cl)CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: CCC1CN(CCC(=O)N2CCN(CC2)c2cccc(c2)OC)Cc2c(O1)cc(Cl)cc2
• InChI: InChI=1S/C25H32ClN3O3/c1-3-22-18-27(17-19-7-8-20(26)15-24(19)32-22)10-9-25(30)29-13-11-28(12-14-29)21-5-4-6-23(16-21)31-2/h4-8,15-16,22H,3,9-14,17-18H2,1-2H3
• InChIKey: YOOWTKQZOTUPGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
• 别名: 8-chloro-2-ethyl-4-{3-[4-(3-methoxyphenyl)-1-piperazinyl]-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): 1.8994845
• LogD (pH = 7.4): 3.6001346
• Log P: 4.0645623
• 摩尔折射率: 128.2539 cm^3
• 极化性: 49.49804 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.6
• LOG S: -4.88
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4