3-(7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 771321
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C27H29N5O4/c33-22-3-1-4-24-25(22)21(18-36-24)26(34)32-13-14-35-23-6-5-19(15-20(23)17-32)16-30-9-11-31(12-10-30)27-28-7-2-8-29-27/h2,5-8,15,18H,1,3-4,9-14,16-17H2
• InChIKey: FNAHSHOORODJGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-(7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[7-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.038191
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.70905334
• LogD (pH = 7.4): 2.1375961
• Log P: 2.3136454
• 摩尔折射率: 136.5518 cm^3
• 极化性: 50.761692 Å^3
• 极化表面积: 92.01 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: 1.7
• LOG S: -3.28
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 4