3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 438723
• 分子式: C24H35N5O3
• 平均质量: 441.5664
• 单一同位素质量: 441.27399001
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)CCN2Cc3c(OC(C2)CC)ccc(c3)OC)CC1
• Canonical SMILES: CCC1CN(CCC(=O)N2CCN(CC2)Cc2nccn2C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C24H35N5O3/c1-4-20-17-28(16-19-15-21(31-3)5-6-22(19)32-20)9-7-24(30)29-13-11-27(12-14-29)18-23-25-8-10-26(23)2/h5-6,8,10,15,20H,4,7,9,11-14,16-18H2,1-3H3
• InChIKey: HLLOONBIQCYEPZ-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-[(1-methyl-1H-imidazol-2-yl)methyl]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-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}propan-1-one
• 别名: 2-ethyl-7-methoxy-4-(3-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-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): -1.7350354
• LogD (pH = 7.4): 0.62908745
• Log P: 1.4722433
• 摩尔折射率: 124.7417 cm^3
• 极化性: 48.432224 Å^3
• 极化表面积: 63.07 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: 7
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.01
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 5