3-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one

• ChemBase编号: 854596
• 分子式: C21H23ClN4O3
• 平均质量: 414.88532
• 单一同位素质量: 414.1458683
• SMILES: C(C(=O)N1Cc2c(OCC1)ccc(c2)Cl)C1N(Cc2cnccc2)CCNC1=O
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)CC1C(=O)NCCN1Cc1cccnc1
• InChI: InChI=1S/C21H23ClN4O3/c22-17-3-4-19-16(10-17)14-26(8-9-29-19)20(27)11-18-21(28)24-6-7-25(18)13-15-2-1-5-23-12-15/h1-5,10,12,18H,6-9,11,13-14H2,(H,24,28)
• InChIKey: SBEULUFPQAXBSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
• 别名: 3-[2-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-4-(3-pyridinylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.116176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43793046
• LogD (pH = 7.4): 0.97323847
• Log P: 0.98684543
• 摩尔折射率: 109.3348 cm^3
• 极化性: 42.488117 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 2.11
• LOG S: -1.62
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4