methyl 1-{[4-(1-methyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 826709
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCC(C(=O)OC)CC2)n(ncc1)C
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccnn1C
• InChI: InChI=1S/C22H28N4O4/c1-24-19(5-8-23-24)21(27)26-11-12-30-20-4-3-16(13-18(20)15-26)14-25-9-6-17(7-10-25)22(28)29-2/h3-5,8,13,17H,6-7,9-12,14-15H2,1-2H3
• InChIKey: BWVWKMRWZPLBPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[4-(1-methyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{[4-(2-methylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate
• 别名: methyl 1-({4-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1115779
• LogD (pH = 7.4): 0.6214068
• Log P: 1.1747777
• 摩尔折射率: 124.5112 cm^3
• 极化性: 43.121506 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.07
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4