4-[(2R)-3-hydroxy-2-({10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)propyl]phenol

• ChemBase编号: 506011
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c(ncnc2COc2c(C1)cccc2)N[C@H](Cc1ccc(cc1)O)CO
• Canonical SMILES: OC[C@H](Nc1ncnc2c1Cc1ccccc1OC2)Cc1ccc(cc1)O
• InChI: InChI=1S/C21H21N3O3/c25-11-16(9-14-5-7-17(26)8-6-14)24-21-18-10-15-3-1-2-4-20(15)27-12-19(18)22-13-23-21/h1-8,13,16,25-26H,9-12H2,(H,22,23,24)/t16-/m1/s1
• InChIKey: IGQHOAGZWSSXIP-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R)-3-hydroxy-2-({10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)propyl]phenol
• IUPAC传统名: 4-[(2R)-3-hydroxy-2-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-ylamino}propyl]phenol
• 别名: 4-[(2R)-2-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-ylamino)-3-hydroxypropyl]phenol

理论计算性质

JChem

• Acid pKa: 10.22716
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.9555936
• LogD (pH = 7.4): 2.9622903
• Log P: 2.9630272
• 摩尔折射率: 104.7734 cm^3
• 极化性: 39.081623 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.75
• LOG S: -4.73
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 5