N-(butan-2-yl)-2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 324256
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C1(Oc2c(CN(C1)CC(=O)NC(CC)C)cccc2)c1c(OC)cccc1
• Canonical SMILES: CCC(NC(=O)CN1Cc2ccccc2OC(C1)c1ccccc1OC)C
• InChI: InChI=1S/C22H28N2O3/c1-4-16(2)23-22(25)15-24-13-17-9-5-7-11-19(17)27-21(14-24)18-10-6-8-12-20(18)26-3/h5-12,16,21H,4,13-15H2,1-3H3,(H,23,25)
• InChIKey: NAUKXSJTUQICQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: 2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(sec-butyl)acetamide
• 别名: N-(sec-butyl)-2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

Provided by Chembridge

• Log P: 4.05
• LOG S: -4.09
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 106.3358 cm^3
• 极化性: 41.68992 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.300182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.203395
• LogD (pH = 7.4): 3.3280206
• Log P: 3.4026375