3-ethyl-4-({4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-2-one

• ChemBase编号: 630910
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: N1(C(C(=O)NCC1)CC)Cc1cc2CN(Cc3cc4c(c(c3)OC)OCO4)CCOc2cc1
• Canonical SMILES: CCC1C(=O)NCCN1Cc1ccc2c(c1)CN(CCO2)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C25H31N3O5/c1-3-20-25(29)26-6-7-28(20)14-17-4-5-21-19(10-17)15-27(8-9-31-21)13-18-11-22(30-2)24-23(12-18)32-16-33-24/h4-5,10-12,20H,3,6-9,13-16H2,1-2H3,(H,26,29)
• InChIKey: SVDXOTQKOLGTNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-({4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-2-one
• IUPAC传统名: 3-ethyl-4-({4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-2-one
• 别名: 3-ethyl-4-({4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.861954
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6208315
• LogD (pH = 7.4): 2.4156759
• Log P: 2.5313568
• 摩尔折射率: 124.3327 cm^3
• 极化性: 48.640404 Å^3
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.73
• LOG S: -0.62
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4