3-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-{[4-(hydroxymethyl)oxan-4-yl]methyl}urea

• ChemBase编号: 536338
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1c2cc(NC(=O)NCC3(CO)CCOCC3)ccc2CCc2c1cccc2
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)Nc1ccc2c(c1)Nc1ccccc1CC2
• InChI: InChI=1S/C22H27N3O3/c26-15-22(9-11-28-12-10-22)14-23-21(27)24-18-8-7-17-6-5-16-3-1-2-4-19(16)25-20(17)13-18/h1-4,7-8,13,25-26H,5-6,9-12,14-15H2,(H2,23,24,27)
• InChIKey: CQBJNLXEWNTQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-{[4-(hydroxymethyl)oxan-4-yl]methyl}urea
• IUPAC传统名: 3-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-{[4-(hydroxymethyl)oxan-4-yl]methyl}urea
• 别名: N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-N'-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.756983
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.6231444
• LogD (pH = 7.4): 2.6231458
• Log P: 2.6231458
• 摩尔折射率: 110.7271 cm^3
• 极化性: 41.506287 Å^3
• 极化表面积: 82.62 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: 4
• Log P: 3.08
• LOG S: -4.61
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4