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

• ChemBase编号: 590967
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(Cc2c(OC(C1)C)cccc2)CC(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: O=C(NC1CCCc2c1cccc2)CN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O2/c1-16-13-24(14-18-8-3-5-12-21(18)26-16)15-22(25)23-20-11-6-9-17-7-2-4-10-19(17)20/h2-5,7-8,10,12,16,20H,6,9,11,13-15H2,1H3,(H,23,25)
• InChIKey: YWUPAIWICAIHOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(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-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• 别名: 2-(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: 14.209629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4465823
• LogD (pH = 7.4): 3.541245
• Log P: 3.6100042
• 摩尔折射率: 103.1116 cm^3
• 极化性: 40.217804 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.53
• LOG S: -4.42
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3