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

• ChemBase编号: 656646
• 分子式: C31H31N3O4S
• 平均质量: 541.66054
• 单一同位素质量: 541.20352749
• SMILES: N1(C(=O)c2ccc(N3CCOCC3)cc2)Cc2c(c(cc(c2)c2cnccc2)OCCc2sccc2)OCC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCOCC1)N1CCOc2c(C1)cc(cc2OCCc1cccs1)c1cccnc1
• InChI: InChI=1S/C31H31N3O4S/c35-31(23-5-7-27(8-6-23)33-11-15-36-16-12-33)34-13-17-38-30-26(22-34)19-25(24-3-1-10-32-21-24)20-29(30)37-14-9-28-4-2-18-39-28/h1-8,10,18-21H,9,11-17,22H2
• InChIKey: CTNUTUOGBBXZRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(morpholin-4-yl)benzoyl]-7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[4-(morpholin-4-yl)benzoyl]-7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[4-(4-morpholinyl)benzoyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.6946154
• LogD (pH = 7.4): 4.753143
• Log P: 4.753956
• 摩尔折射率: 153.3501 cm^3
• 极化性: 59.258934 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.22
• LOG S: -6.74
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7