4-(2,2-dimethyloxane-4-carbonyl)-7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 707321
• 分子式: C28H32N2O4S
• 平均质量: 492.62968
• 单一同位素质量: 492.20827851
• SMILES: N1(C(=O)C2CC(OCC2)(C)C)Cc2c(c(cc(c2)c2cnccc2)OCCc2sccc2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCCc1cccs1)c1cccnc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C28H32N2O4S/c1-28(2)17-20(7-12-34-28)27(31)30-10-13-33-26-23(19-30)15-22(21-5-3-9-29-18-21)16-25(26)32-11-8-24-6-4-14-35-24/h3-6,9,14-16,18,20H,7-8,10-13,17,19H2,1-2H3
• InChIKey: YTCLMMRFMYGUCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.069055
• LogD (pH = 7.4): 4.127582
• Log P: 4.1283956
• 摩尔折射率: 136.9842 cm^3
• 极化性: 54.26923 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.53
• LOG S: -6.15
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6