N-({1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 324479
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1CC(CNC(=O)C)CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCC(C1)CNC(=O)C
• InChI: InChI=1S/C18H26N2O4/c1-13(21)19-10-14-4-5-20(11-14)12-15-8-17-18(9-16(15)22-2)24-7-3-6-23-17/h8-9,14H,3-7,10-12H2,1-2H3,(H,19,21)
• InChIKey: JIYBYZMURARLQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: N-({1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.222137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9372604
• LogD (pH = 7.4): -0.19001874
• Log P: 0.41767678
• 摩尔折射率: 91.8305 cm^3
• 极化性: 35.742767 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 0.72
• LOG S: -2.25
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5