7-methyl-4-[4-(morpholin-4-yl)benzoyl]-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 433612
• 分子式: C25H26N2O3S
• 平均质量: 434.55054
• 单一同位素质量: 434.1664137
• SMILES: N1(C(=O)c2ccc(N3CCOCC3)cc2)Cc2c(OC(c3cscc3)C1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)CN(CC(O2)c1ccsc1)C(=O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C25H26N2O3S/c1-18-2-7-23-21(14-18)15-27(16-24(30-23)20-8-13-31-17-20)25(28)19-3-5-22(6-4-19)26-9-11-29-12-10-26/h2-8,13-14,17,24H,9-12,15-16H2,1H3
• InChIKey: GZKKHHHZDANCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-[4-(morpholin-4-yl)benzoyl]-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-methyl-4-[4-(morpholin-4-yl)benzoyl]-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-methyl-4-[4-(4-morpholinyl)benzoyl]-2-(3-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): 4.634161
• LogD (pH = 7.4): 4.634162
• Log P: 4.634162
• 摩尔折射率: 123.9695 cm^3
• 极化性: 46.69522 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 4.81
• LOG S: -5.66
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3