N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase编号: 468567
• 分子式: C23H27NO3
• 平均质量: 365.46538
• 单一同位素质量: 365.19909373
• SMILES: C1(CC(=O)N(CC2OCCOC2)C)c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: O=C(N(CC1COCCO1)C)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C23H27NO3/c1-24(15-19-16-26-12-13-27-19)23(25)14-22-20-8-4-2-6-17(20)10-11-18-7-3-5-9-21(18)22/h2-9,19,22H,10-16H2,1H3
• InChIKey: AOTFTDLNIYQPCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• 别名: 2-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4742033
• LogD (pH = 7.4): 3.4742033
• Log P: 3.4742033
• 摩尔折射率: 106.2942 cm^3
• 极化性: 41.156452 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.55
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4