4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 573598
• 分子式: C22H27NO4S
• 平均质量: 401.51908
• 单一同位素质量: 401.16607935
• SMILES: N1(C(=O)C2CC(OCC2)(C)C)Cc2c(c(cc(c3sccc3)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCOC(C1)(C)C)c1cccs1
• InChI: InChI=1S/C22H27NO4S/c1-22(2)13-15(6-8-27-22)21(24)23-7-9-26-20-17(14-23)11-16(12-18(20)25-3)19-5-4-10-28-19/h4-5,10-12,15H,6-9,13-14H2,1-3H3
• InChIKey: AADLFYPPIPEFOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-9-methoxy-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1971993
• LogD (pH = 7.4): 3.1972003
• Log P: 3.1972003
• 摩尔折射率: 109.6631 cm^3
• 极化性: 43.817543 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.6
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2