7-chloro-4-(4-methyl-1,3-oxazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 656345
• 分子式: C14H13ClN2O3
• 平均质量: 292.71762
• 单一同位素质量: 292.06146997
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)Cl)c(nco1)C
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1ocnc1C
• InChI: InChI=1S/C14H13ClN2O3/c1-9-13(20-8-16-9)14(18)17-4-5-19-12-3-2-11(15)6-10(12)7-17/h2-3,6,8H,4-5,7H2,1H3
• InChIKey: QNNPNVIRSDBMHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-(4-methyl-1,3-oxazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2638223
• LogD (pH = 7.4): 1.2638226
• Log P: 1.2638226
• 摩尔折射率: 74.0198 cm^3
• 极化性: 27.932158 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.44
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 1