(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine

• ChemBase编号: 391470
• 分子式: C23H29N5O2S
• 平均质量: 439.57366
• 单一同位素质量: 439.20419619
• SMILES: c1(nc2n(c1CNCC1c3c(CCO1)cccc3)ccs2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CNCC1OCCc3c1cccc3)ccs2
• InChI: InChI=1S/C23H29N5O2S/c1-26-8-4-9-27(11-10-26)22(29)21-19(28-12-14-31-23(28)25-21)15-24-16-20-18-6-3-2-5-17(18)7-13-30-20/h2-3,5-6,12,14,20,24H,4,7-11,13,15-16H2,1H3
• InChIKey: PECNFCSSJSAMGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC传统名: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• 别名: (3,4-dihydro-1H-isochromen-1-ylmethyl)({6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8962262
• LogD (pH = 7.4): 0.5144614
• Log P: 1.639676
• 摩尔折射率: 134.6891 cm^3
• 极化性: 46.874653 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.21
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5