11-[(1,3-benzothiazol-2-ylmethyl)amino]-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 366931
• 分子式: C27H26N4OS2
• 平均质量: 486.65154
• 单一同位素质量: 486.15480347
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)NCc1nc2c(s1)cccc2
• Canonical SMILES: O=c1n(CCCc2ccccc2)cnc2c1c1CCC(Cc1s2)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C27H26N4OS2/c32-27-25-20-13-12-19(28-16-24-30-21-10-4-5-11-22(21)33-24)15-23(20)34-26(25)29-17-31(27)14-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,17,19,28H,6,9,12-16H2
• InChIKey: DYKDSBLLBRTXIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(1,3-benzothiazol-2-ylmethyl)amino]-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-[(1,3-benzothiazol-2-ylmethyl)amino]-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(1,3-benzothiazol-2-ylmethyl)amino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1341782
• LogD (pH = 7.4): 4.848739
• Log P: 5.814098
• 摩尔折射率: 138.519 cm^3
• 极化性: 53.506924 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.62
• LOG S: -7.04
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7