1-[2-methoxy-5-({[2-(pyridin-4-yl)ethyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol

• ChemBase编号: 508954
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: N1(CC(COc2c(ccc(c2)CNCCc2ccncc2)OC)O)CCN(CCC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CNCCc1ccncc1
• InChI: InChI=1S/C24H36N4O3/c1-27-12-3-13-28(15-14-27)18-22(29)19-31-24-16-21(4-5-23(24)30-2)17-26-11-8-20-6-9-25-10-7-20/h4-7,9-10,16,22,26,29H,3,8,11-15,17-19H2,1-2H3
• InChIKey: XNVVUOBEBNQOFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({[2-(pyridin-4-yl)ethyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({[2-(pyridin-4-yl)ethyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({[2-(4-pyridinyl)ethyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)-2-propanol

理论计算性质

JChem

• 极化性: 48.708714 Å^3
• 极化表面积: 70.09 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 14.078868
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.440516
• LogD (pH = 7.4): -2.4890578
• Log P: 1.3071029
• 摩尔折射率: 124.3402 cm^3

Provided by Chembridge

• 极化表面积: 70.09 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 7
• 质子供体: 2
• Log P: 0.66
• LOG S: -1.41