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

• ChemBase编号: 319535
• 分子式: C23H24ClN5O2S
• 平均质量: 469.98696
• 单一同位素质量: 469.13392371
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(c3ncccn3)CC2)c(ccs1)Cl
• Canonical SMILES: Clc1ccsc1C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C23H24ClN5O2S/c24-19-4-13-32-21(19)22(30)29-11-12-31-20-3-2-17(14-18(20)16-29)15-27-7-9-28(10-8-27)23-25-5-1-6-26-23/h1-6,13-14H,7-12,15-16H2
• InChIKey: SHSFWOYHMPVECG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chlorothiophene-2-carbonyl)-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3-chlorothiophene-2-carbonyl)-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3-chloro-2-thienyl)carbonyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0137622
• LogD (pH = 7.4): 3.4423044
• Log P: 3.6183534
• 摩尔折射率: 127.4329 cm^3
• 极化性: 47.776016 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.04
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4