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

• ChemBase编号: 486625
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: N1(C(=O)C2Oc3c(C2)cccc3)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C29H31N3O3/c33-29(28-19-23-6-4-5-9-27(23)35-28)32-16-17-34-26-11-10-22(18-24(26)21-32)20-30-12-14-31(15-13-30)25-7-2-1-3-8-25/h1-11,18,28H,12-17,19-21H2
• InChIKey: QMUXEMBJPIXPMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1-benzofuran-2-carbonyl)-7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,3-dihydro-1-benzofuran-2-carbonyl)-7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-7-[(4-phenyl-1-piperazinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 15.631584
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1041071
• LogD (pH = 7.4): 3.8019066
• Log P: 4.2607255
• 摩尔折射率: 137.4744 cm^3
• 极化性: 52.811844 Å^3
• 极化表面积: 45.25 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: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.11
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4