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

• ChemBase编号: 673557
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(Cc2c(OC(C1)C)cc(cc2)OC)CC(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C23H28N2O3/c1-16-13-25(14-18-10-11-19(27-2)12-22(18)28-16)15-23(26)24-21-9-5-7-17-6-3-4-8-20(17)21/h3-4,6,8,10-12,16,21H,5,7,9,13-15H2,1-2H3,(H,24,26)
• InChIKey: YXOBJRKNJSMOBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.917148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.595823
• LogD (pH = 7.4): 3.4197009
• Log P: 3.452333
• 摩尔折射率: 109.5748 cm^3
• 极化性: 42.725414 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.62
• LOG S: -4.27
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3