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

• ChemBase编号: 831427
• 分子式: C21H35N3O3S
• 平均质量: 409.5859
• 单一同位素质量: 409.239913
• SMILES: N1(CC(COc2c(ccc(c2)CN2CCSCC2)OC)O)CCN(CCC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CN1CCSCC1
• InChI: InChI=1S/C21H35N3O3S/c1-22-6-3-7-23(9-8-22)16-19(25)17-27-21-14-18(4-5-20(21)26-2)15-24-10-12-28-13-11-24/h4-5,14,19,25H,3,6-13,15-17H2,1-2H3
• InChIKey: FPBFAJQAPUPFIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078856
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.028302
• LogD (pH = 7.4): -0.7720609
• Log P: 1.2558477
• 摩尔折射率: 117.7843 cm^3
• 极化性: 46.10535 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: 1.18
• LOG S: -0.8
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 7