1-[2-methoxy-4-({[2-(morpholin-4-yl)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 848404
• 分子式: C21H35N3O4S
• 平均质量: 425.5853
• 单一同位素质量: 425.23482762
• SMILES: N1(CC(COc2c(cc(cc2)CNCCN2CCOCC2)OC)O)CCSCC1
• Canonical SMILES: COc1cc(CNCCN2CCOCC2)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C21H35N3O4S/c1-26-21-14-18(15-22-4-5-23-6-10-27-11-7-23)2-3-20(21)28-17-19(25)16-24-8-12-29-13-9-24/h2-3,14,19,22,25H,4-13,15-17H2,1H3
• InChIKey: ZUIYPWLCCDHQHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-({[2-(morpholin-4-yl)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-4-({[2-(morpholin-4-yl)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-[2-methoxy-4-({[2-(4-morpholinyl)ethyl]amino}methyl)phenoxy]-3-(4-thiomorpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078804
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.576027
• LogD (pH = 7.4): -1.453419
• Log P: 0.76586455
• 摩尔折射率: 118.6677 cm^3
• 极化性: 46.80039 Å^3
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.53
• LOG S: -0.63
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 10