7-(5-chloro-2-methoxyphenyl)-4-(furan-3-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 407193
• 分子式: C22H20ClNO5
• 平均质量: 413.8509
• 单一同位素质量: 413.10300043
• SMILES: N1(C(=O)c2cocc2)Cc2c(c(cc(c3c(ccc(c3)Cl)OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccoc1)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C22H20ClNO5/c1-26-19-4-3-17(23)11-18(19)15-9-16-12-24(22(25)14-5-7-28-13-14)6-8-29-21(16)20(10-15)27-2/h3-5,7,9-11,13H,6,8,12H2,1-2H3
• InChIKey: BUJDENKCDANUIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloro-2-methoxyphenyl)-4-(furan-3-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-chloro-2-methoxyphenyl)-4-(furan-3-carbonyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-chloro-2-methoxyphenyl)-4-(3-furoyl)-9-methoxy-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): 3.7426882
• LogD (pH = 7.4): 3.7426882
• Log P: 3.7426882
• 摩尔折射率: 109.4174 cm^3
• 极化性: 42.94336 Å^3
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.48
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 2