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

• ChemBase编号: 695271
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: c12CN(Cc3ccc(N4CCCC4)cc3)CCOc1ccc(c2)CN1CCOCC1
• Canonical SMILES: O1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C25H33N3O2/c1-2-10-28(9-1)24-6-3-21(4-7-24)18-27-13-16-30-25-8-5-22(17-23(25)20-27)19-26-11-14-29-15-12-26/h3-8,17H,1-2,9-16,18-20H2
• InChIKey: DCAILCFIURLCBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(morpholin-4-ylmethyl)-4-{[4-(pyrrolidin-1-yl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(morpholin-4-ylmethyl)-4-{[4-(pyrrolidin-1-yl)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(4-morpholinylmethyl)-4-[4-(1-pyrrolidinyl)benzyl]-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): 0.6000948
• LogD (pH = 7.4): 3.0198312
• Log P: 3.546657
• 摩尔折射率: 123.2943 cm^3
• 极化性: 47.242588 Å^3
• 极化表面积: 28.18 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: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -2.51
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 5