3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 664156
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: N1(C(=O)CCN2Cc3c(OC(C2)CC)ccc(c3)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: CCC1CN(CCC(=O)N2CCN(CC2)c2ccccc2OC)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C26H35N3O4/c1-4-21-19-27(18-20-17-22(31-2)9-10-24(20)33-21)12-11-26(30)29-15-13-28(14-16-29)23-7-5-6-8-25(23)32-3/h5-10,17,21H,4,11-16,18-19H2,1-3H3
• InChIKey: LGAWJWHFSWYWCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
• 别名: 2-ethyl-7-methoxy-4-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-3-oxopropyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7074742
• LogD (pH = 7.4): 2.4811914
• Log P: 3.3028467
• 摩尔折射率: 129.9123 cm^3
• 极化性: 50.146976 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.2
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 4