4-[(4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-3-ethylpiperazin-2-one

• ChemBase编号: 466818
• 分子式: C26H30ClN5O2
• 平均质量: 480.0017
• 单一同位素质量: 479.20880291
• SMILES: n1(c(CN2Cc3c(OCC2)ccc(CN2C(C(=O)NCC2)CC)c3)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: CCC1C(=O)NCCN1Cc1ccc2c(c1)CN(CCO2)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C26H30ClN5O2/c1-2-23-26(33)28-9-11-31(23)16-19-5-7-24-20(14-19)17-30(12-13-34-24)18-22-4-3-10-32(22)25-8-6-21(27)15-29-25/h3-8,10,14-15,23H,2,9,11-13,16-18H2,1H3,(H,28,33)
• InChIKey: NOWQMXIFLDGEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-3-ethylpiperazin-2-one
• IUPAC传统名: 4-[(4-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]-3-ethylpiperazin-2-one
• 别名: 4-[(4-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-3-ethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.861953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6413743
• LogD (pH = 7.4): 3.7070682
• Log P: 3.9281442
• 摩尔折射率: 144.6939 cm^3
• 极化性: 51.92962 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.65
• LOG S: -2.16
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5