N,N-diethyl-1-{[4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 454286
• 分子式: C25H35N3O2S
• 平均质量: 441.6293
• 单一同位素质量: 441.24499838
• SMILES: C(=O)(C1CN(Cc2cc3CN(Cc4cscc4)CCOc3cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1cscc1)CC
• InChI: InChI=1S/C25H35N3O2S/c1-3-28(4-2)25(29)22-6-5-10-26(17-22)15-20-7-8-24-23(14-20)18-27(11-12-30-24)16-21-9-13-31-19-21/h7-9,13-14,19,22H,3-6,10-12,15-18H2,1-2H3
• InChIKey: KFBHKTZFZDYYFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidine-3-carboxamide
• 别名: N,N-diethyl-1-{[4-(3-thienylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -2.48

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9737087
• LogD (pH = 7.4): 2.1201527
• Log P: 3.6148016
• 摩尔折射率: 128.6967 cm^3
• 极化性: 49.66503 Å^3
• 极化表面积: 36.02 Å^2