2-methoxy-1-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 647630
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)COC)CCN(CC2Cc3c(OCC2)cccc3)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H28N2O3/c1-23-15-19(22)21-9-4-8-20(10-11-21)14-16-7-12-24-18-6-3-2-5-17(18)13-16/h2-3,5-6,16H,4,7-15H2,1H3
• InChIKey: YSPYXRMMXBAGIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(methoxyacetyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.824842
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6908119
• LogD (pH = 7.4): 0.011556584
• Log P: 1.3414932
• 摩尔折射率: 94.8 cm^3
• 极化性: 36.837772 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.85
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4