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

• ChemBase编号: 518034
• 分子式: C27H35N5O2S
• 平均质量: 493.6641
• 单一同位素质量: 493.25114639
• SMILES: c12c(nsn1)ccc(c2)CN1Cc2c(OCC1)ccc(c2)CN1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)nsn2)CC
• InChI: InChI=1S/C27H35N5O2S/c1-3-32(4-2)27(33)22-6-5-11-30(18-22)16-20-8-10-26-23(14-20)19-31(12-13-34-26)17-21-7-9-24-25(15-21)29-35-28-24/h7-10,14-15,22H,3-6,11-13,16-19H2,1-2H3
• InChIKey: QSJJIBVJKAPJBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.015726943
• LogD (pH = 7.4): 2.611068
• Log P: 3.9779887
• 摩尔折射率: 142.0733 cm^3
• 极化性: 55.481724 Å^3
• 极化表面积: 61.8 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: 6
• 质子供体: 0
• Log P: 4.71
• LOG S: -2.49
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5