7-(3-chlorophenyl)-9-methoxy-4-(oxolane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 631797
• 分子式: C21H22ClNO4
• 平均质量: 387.85668
• 单一同位素质量: 387.12373587
• SMILES: N1(C(=O)C2OCCC2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCCO1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClNO4/c1-25-19-12-15(14-4-2-5-17(22)11-14)10-16-13-23(7-9-27-20(16)19)21(24)18-6-3-8-26-18/h2,4-5,10-12,18H,3,6-9,13H2,1H3
• InChIKey: MKVBDHIDMZKQLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-9-methoxy-4-(oxolane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-9-methoxy-4-(oxolane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-9-methoxy-4-(tetrahydro-2-furanylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 19.88644
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3495717
• LogD (pH = 7.4): 3.3495717
• Log P: 3.3495717
• 摩尔折射率: 103.51 cm^3
• 极化性: 41.499138 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.18
• LOG S: -3.57
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2