methyl 3-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamido]azepane-1-carboxylate

• ChemBase编号: 425199
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)OC)CC(NC(=O)CN2Cc3c(OCC2)cccc3)CCCC1
• Canonical SMILES: COC(=O)N1CCCCC(C1)NC(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H27N3O4/c1-25-19(24)22-9-5-4-7-16(13-22)20-18(23)14-21-10-11-26-17-8-3-2-6-15(17)12-21/h2-3,6,8,16H,4-5,7,9-14H2,1H3,(H,20,23)
• InChIKey: CTWKXYLHSLPSCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamido]azepane-1-carboxylate
• IUPAC传统名: methyl 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamido]azepane-1-carboxylate
• 别名: methyl 3-[(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)amino]azepane-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.209935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38151714
• LogD (pH = 7.4): 1.2210276
• Log P: 1.2551264
• 摩尔折射率: 97.6245 cm^3
• 极化性: 38.14308 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.4
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4