1-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-3-(1,1-dioxo-1λ6-thiolan-3-yl)-3-methylurea

• ChemBase编号: 825179
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C)CC1
• Canonical SMILES: O=C(N(C1CCS(=O)(=O)C1)C)Nc1ccc2c(c1)Nc1ccccc1CC2
• InChI: InChI=1S/C20H23N3O3S/c1-23(17-10-11-27(25,26)13-17)20(24)21-16-9-8-15-7-6-14-4-2-3-5-18(14)22-19(15)12-16/h2-5,8-9,12,17,22H,6-7,10-11,13H2,1H3,(H,21,24)
• InChIKey: NHLRWCHXCMYNDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methylurea
• IUPAC传统名: 1-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methylurea
• 别名: N'-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-N-(1,1-dioxidotetrahydro-3-thienyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.603222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1078875
• LogD (pH = 7.4): 2.1078887
• Log P: 2.107889
• 摩尔折射率: 106.7085 cm^3
• 极化性: 40.69473 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.92
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2