7-(morpholin-4-ylmethyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 424968
• 分子式: C24H27N3O2S
• 平均质量: 421.55508
• 单一同位素质量: 421.18239812
• SMILES: c1(ncc(s1)CN1Cc2c(OCC1)ccc(c2)CN1CCOCC1)c1ccccc1
• Canonical SMILES: O1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C24H27N3O2S/c1-2-4-20(5-3-1)24-25-15-22(30-24)18-27-10-13-29-23-7-6-19(14-21(23)17-27)16-26-8-11-28-12-9-26/h1-7,14-15H,8-13,16-18H2
• InChIKey: ORXUEQWYBLFKMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(morpholin-4-ylmethyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(morpholin-4-ylmethyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(4-morpholinylmethyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-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): 1.375424
• LogD (pH = 7.4): 3.5863864
• Log P: 3.8488183
• 摩尔折射率: 131.4188 cm^3
• 极化性: 47.50858 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -2.38
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5