4-(5-methylpyrazine-2-carbonyl)-7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 491960
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: N1(C(=O)c2ncc(nc2)C)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H29N5O2/c1-20-16-28-24(17-27-20)26(32)31-13-14-33-25-8-7-21(15-22(25)19-31)18-29-9-11-30(12-10-29)23-5-3-2-4-6-23/h2-8,15-17H,9-14,18-19H2,1H3
• InChIKey: WCHOZZKAMRBAGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyrazine-2-carbonyl)-7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(5-methylpyrazine-2-carbonyl)-7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(5-methyl-2-pyrazinyl)carbonyl]-7-[(4-phenyl-1-piperazinyl)methyl]-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): 0.27142638
• LogD (pH = 7.4): 1.9692212
• Log P: 2.4280274
• 摩尔折射率: 129.0336 cm^3
• 极化性: 48.940445 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.9
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4