1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol

• ChemBase编号: 568446
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1(CC(COc2c(ccc(c2)CN2CCCC2)OC)O)CCN(CCC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CN1CCCC1
• InChI: InChI=1S/C21H35N3O3/c1-22-8-5-11-24(13-12-22)16-19(25)17-27-21-14-18(6-7-20(21)26-2)15-23-9-3-4-10-23/h6-7,14,19,25H,3-5,8-13,15-17H2,1-2H3
• InChIKey: WUCAUVSRANOOLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-(1-pyrrolidinylmethyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.9465475
• LogD (pH = 7.4): -1.5550121
• Log P: 1.3004864
• 摩尔折射率: 109.9652 cm^3
• 极化性: 43.043877 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -0.34
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 7