1-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase编号: 690564
• 分子式: C17H18ClN3O2S
• 平均质量: 363.86172
• 单一同位素质量: 363.08082551
• SMILES: c12=NCCCn1c(CC(=O)N1Cc3c(OCC1)ccc(c3)Cl)cs2
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)Cc1csc2=NCCCn12
• InChI: InChI=1S/C17H18ClN3O2S/c18-13-2-3-15-12(8-13)10-20(6-7-23-15)16(22)9-14-11-24-17-19-4-1-5-21(14)17/h2-3,8,11H,1,4-7,9-10H2
• InChIKey: BGPHOGFQVFNQAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC传统名: 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• 别名: 7-chloro-4-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39527786
• LogD (pH = 7.4): 1.5605577
• Log P: 1.6499164
• 摩尔折射率: 97.4581 cm^3
• 极化性: 36.883087 Å^3
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.92
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 2