(4-{6-methyl-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: 490711
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H23N3O3/c1-13-20-17-12-25-18-5-3-2-4-15(18)8-16(17)19(21-13)22-6-7-24-11-14(9-22)10-23/h2-5,14,23H,6-12H2,1H3
• InChIKey: QPFOCONPSJYURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{6-methyl-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-{6-methyl-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-(2-methyl-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): 2.157444
• LogD (pH = 7.4): 2.2142978
• Log P: 2.2150733
• 摩尔折射率: 96.2458 cm^3
• 极化性: 36.224518 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: 0.85
• LOG S: -3.52
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 2