N,N-dimethyl-2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepan-1-yl]acetamide

• ChemBase编号: 862493
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(CN1CCN(CC2Cc3c(OCC2)cccc3)CCC1)N(C)C
• Canonical SMILES: CN(C(=O)CN1CCCN(CC1)CC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C20H31N3O2/c1-21(2)20(24)16-23-10-5-9-22(11-12-23)15-17-8-13-25-19-7-4-3-6-18(19)14-17/h3-4,6-7,17H,5,8-16H2,1-2H3
• InChIKey: NDJXNXQBIUFNCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepan-1-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepan-1-yl]acetamide
• 别名: N,N-dimethyl-2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepan-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9728975
• LogD (pH = 7.4): -0.5586151
• Log P: 1.4071133
• 摩尔折射率: 101.7756 cm^3
• 极化性: 39.516026 Å^3
• 极化表面积: 36.02 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: 2.3
• LOG S: -3.68
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4