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

• ChemBase编号: 365400
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: n1c(csc1C)CN(Cc1c(cc(cc1)OC)OCC(CN1CCCC1)O)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C21H31N3O3S/c1-16-22-18(15-28-16)12-23(2)11-17-6-7-20(26-3)10-21(17)27-14-19(25)13-24-8-4-5-9-24/h6-7,10,15,19,25H,4-5,8-9,11-14H2,1-3H3
• InChIKey: DDPYRNQNHRXBOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8528608
• LogD (pH = 7.4): 0.45561814
• Log P: 1.9812096
• 摩尔折射率: 112.7892 cm^3
• 极化性: 44.007965 Å^3
• 极化表面积: 58.06 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: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.03
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 9