N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 515047
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CN1CCN(CCC1)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CN1CCCN(CC1)C
• InChI: InChI=1S/C19H29N3O3/c1-21-6-3-7-22(9-8-21)13-19(23)20-12-15-10-16-4-5-17(24-2)11-18(16)25-14-15/h4-5,11,15H,3,6-10,12-14H2,1-2H3,(H,20,23)
• InChIKey: WMNYLDRDFUJGFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.431274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3697596
• LogD (pH = 7.4): -0.6303434
• Log P: 0.622754
• 摩尔折射率: 98.6423 cm^3
• 极化性: 38.42348 Å^3
• 极化表面积: 54.04 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: 1.88
• LOG S: -3.34
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5