4-[3-(prop-2-en-1-yloxy)benzoyl]-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 383503
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C28H31N5O3/c1-2-16-35-25-6-3-5-23(19-25)27(34)33-15-17-36-26-8-7-22(18-24(26)21-33)20-31-11-13-32(14-12-31)28-29-9-4-10-30-28/h2-10,18-19H,1,11-17,20-21H2
• InChIKey: KKJOCPCMLAQBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(prop-2-en-1-yloxy)benzoyl]-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[3-(prop-2-en-1-yloxy)benzoyl]-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[3-(allyloxy)benzoyl]-7-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0704138
• LogD (pH = 7.4): 3.4989567
• Log P: 3.675006
• 摩尔折射率: 141.3641 cm^3
• 极化性: 53.127598 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.57
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7