(4-{10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 588602
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c12c(N3CC(COCC3)CO)ncnc2COc2c(C1)cccc2
• Canonical SMILES: OCC1COCCN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H21N3O3/c22-9-13-8-21(5-6-23-10-13)18-15-7-14-3-1-2-4-17(14)24-11-16(15)19-12-20-18/h1-4,12-13,22H,5-11H2
• InChIKey: RIKWVQWWVBQPJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-1,4-oxazepan-6-yl)methanol
• 别名: [4-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.357804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6581914
• LogD (pH = 7.4): 1.6641655
• Log P: 1.6642421
• 摩尔折射率: 91.6214 cm^3
• 极化性: 34.462616 Å^3
• 极化表面积: 67.71 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: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -3.18
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 2