1-[2-methoxy-5-({[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 503202
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: n1oc(cc1C)CNCc1cc(OCC(CN2CCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CNCc1onc(c1)C
• InChI: InChI=1S/C20H29N3O4/c1-15-9-18(27-22-15)12-21-11-16-5-6-19(25-2)20(10-16)26-14-17(24)13-23-7-3-4-8-23/h5-6,9-10,17,21,24H,3-4,7-8,11-14H2,1-2H3
• InChIKey: YGEHUSSSXHDQTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({[(3-methyl-5-isoxazolyl)methyl]amino}methyl)phenoxy]-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078949
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7508647
• LogD (pH = 7.4): -0.5515771
• Log P: 1.150749
• 摩尔折射率: 104.2786 cm^3
• 极化性: 40.383156 Å^3
• 极化表面积: 79.99 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.19
• 极化表面积: 79.99 Å^2
• 可自由旋转的化学键: 9