3-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-2,3-dihydro-1H-inden-1-one

• ChemBase编号: 459579
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: C1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCOCC2)c2c(C(=O)C1)cccc2
• Canonical SMILES: O=C(C1CC(=O)c2c1cccc2)N1CCOc2c(C1)cc(cc2)CN1CCOCC1
• InChI: InChI=1S/C24H26N2O4/c27-22-14-21(19-3-1-2-4-20(19)22)24(28)26-9-12-30-23-6-5-17(13-18(23)16-26)15-25-7-10-29-11-8-25/h1-6,13,21H,7-12,14-16H2
• InChIKey: UPZPGHMZPPTFRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-2,3-dihydro-1H-inden-1-one
• IUPAC传统名: 3-[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroinden-1-one
• 别名: 3-{[7-(4-morpholinylmethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-1-indanone

理论计算性质

JChem

• Acid pKa: 14.32381
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.786803
• LogD (pH = 7.4): 1.7674972
• Log P: 1.8178833
• 摩尔折射率: 114.3052 cm^3
• 极化性: 43.98025 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 3.23
• LOG S: -1.33
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3