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

• ChemBase编号: 354470
• 分子式: C25H37N5O2
• 平均质量: 439.59358
• 单一同位素质量: 439.29472545
• SMILES: c1(cn(nc1)C)CN1Cc2c(OCC1)ccc(c2)CN1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1cnn(c1)C)CC
• InChI: InChI=1S/C25H37N5O2/c1-4-30(5-2)25(31)22-7-6-10-28(18-22)16-20-8-9-24-23(13-20)19-29(11-12-32-24)17-21-14-26-27(3)15-21/h8-9,13-15,22H,4-7,10-12,16-19H2,1-3H3
• InChIKey: YMOSDKMXYZWPDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9187775
• LogD (pH = 7.4): 0.8665345
• Log P: 2.26222
• 摩尔折射率: 140.4943 cm^3
• 极化性: 49.584534 Å^3
• 极化表面积: 53.84 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: 2.99
• LOG S: -1.92
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5