4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-4-ol

• ChemBase编号: 517833
• 分子式: C17H29N3OS
• 平均质量: 323.49666
• 单一同位素质量: 323.20313356
• SMILES: n1c(sc2c1CCCC2)CN1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C17H29N3OS/c1-19(2)13-17(21)8-5-10-20(11-9-17)12-16-18-14-6-3-4-7-15(14)22-16/h21H,3-13H2,1-2H3
• InChIKey: BPUHXEBUHRVNDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.370421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8926609
• LogD (pH = 7.4): -0.81928855
• Log P: 1.8830469
• 摩尔折射率: 92.4102 cm^3
• 极化性: 35.93384 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.78
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4