2-methyl-6-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-4H-3,1-benzoxazin-4-one

• ChemBase编号: 482500
• 分子式: C24H25N3O5
• 平均质量: 435.4724
• 单一同位素质量: 435.17942092
• SMILES: c12c(=O)oc(nc1ccc(C(=O)N1Cc3c(OCC1)ccc(c3)CN1CCOCC1)c2)C
• Canonical SMILES: Cc1nc2ccc(cc2c(=O)o1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCOCC1
• InChI: InChI=1S/C24H25N3O5/c1-16-25-21-4-3-18(13-20(21)24(29)32-16)23(28)27-8-11-31-22-5-2-17(12-19(22)15-27)14-26-6-9-30-10-7-26/h2-5,12-13H,6-11,14-15H2,1H3
• InChIKey: RXVGINHEXFYMBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-4H-3,1-benzoxazin-4-one
• IUPAC传统名: 2-methyl-6-[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3,1-benzoxazin-4-one
• 别名: 2-methyl-6-{[7-(4-morpholinylmethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-4H-3,1-benzoxazin-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8877068
• LogD (pH = 7.4): 1.8683833
• Log P: 1.9187667
• 摩尔折射率: 121.0359 cm^3
• 极化性: 45.182472 Å^3
• 极化表面积: 80.67 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: 7
• 质子供体: 0
• Log P: 1.42
• LOG S: -1.63
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 3