N,N-dimethyl-2-(4-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 764410
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c12oc3c(c1cccc2CN1CCN(CC(=O)N(C)C)CCC1)cccc3
• Canonical SMILES: O=C(N(C)C)CN1CCCN(CC1)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C22H27N3O2/c1-23(2)21(26)16-25-12-6-11-24(13-14-25)15-17-7-5-9-19-18-8-3-4-10-20(18)27-22(17)19/h3-5,7-10H,6,11-16H2,1-2H3
• InChIKey: YPKXQQCNTOVNOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N,N-dimethyl-2-(4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-1,4-diazepan-1-yl)acetamide
• 别名: 2-[4-(dibenzo[b,d]furan-4-ylmethyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2213211
• LogD (pH = 7.4): 0.27963564
• Log P: 2.118116
• 摩尔折射率: 108.3852 cm^3
• 极化性: 44.245373 Å^3
• 极化表面积: 39.93 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: 2.92
• LOG S: -5.47
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4