N-(1,4-dioxan-2-ylmethyl)-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 321277
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: N1(Cc2c(OC(C1)C)cc(cc2)OC)CC(=O)NCC1OCCOC1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(=O)NCC1COCCO1
• InChI: InChI=1S/C18H26N2O5/c1-13-9-20(10-14-3-4-15(22-2)7-17(14)25-13)11-18(21)19-8-16-12-23-5-6-24-16/h3-4,7,13,16H,5-6,8-12H2,1-2H3,(H,19,21)
• InChIKey: INVQFZPNHMJBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-2-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.947487
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19022048
• LogD (pH = 7.4): 0.5104764
• Log P: 0.533358
• 摩尔折射率: 92.5686 cm^3
• 极化性: 36.47375 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -1.28
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 4