4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 856486
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: N1(C(=O)C2Oc3c(OC2)cccc3)Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C27H29N5O4/c33-26(25-19-35-23-4-1-2-5-24(23)36-25)32-14-15-34-22-7-6-20(16-21(22)18-32)17-30-10-12-31(13-11-30)27-28-8-3-9-29-27/h1-9,16,25H,10-15,17-19H2
• InChIKey: LCYPHXPBQZFGSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-7-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 12.635713
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.0423075
• LogD (pH = 7.4): 2.4708588
• Log P: 2.6469166
• 摩尔折射率: 135.2693 cm^3
• 极化性: 51.70765 Å^3
• 极化表面积: 80.26 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: 7
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.05
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 4