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

• ChemBase编号: 422461
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: N1(C(=O)C2Cc3c(OC2)cccc3)Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C28H31N5O3/c34-27(24-17-22-4-1-2-5-25(22)36-20-24)33-14-15-35-26-7-6-21(16-23(26)19-33)18-31-10-12-32(13-11-31)28-29-8-3-9-30-28/h1-9,16,24H,10-15,17-20H2
• InChIKey: OONYCOAMTCWPPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-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): 1.5446709
• LogD (pH = 7.4): 2.9732263
• Log P: 3.1492825
• 摩尔折射率: 138.9417 cm^3
• 极化性: 52.858894 Å^3
• 极化表面积: 71.03 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: 6
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.06
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4