4-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 589204
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: c12c(ncn(c1=O)CC1Oc3c(OC1)cccc3)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H17N3O3S/c22-18-16-12-5-6-19-7-15(12)25-17(16)20-10-21(18)8-11-9-23-13-3-1-2-4-14(13)24-11/h1-4,10-11,19H,5-9H2
• InChIKey: ZOJYWRSWQXMHPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61213195
• LogD (pH = 7.4): 1.1143298
• Log P: 2.000153
• 摩尔折射率: 95.1201 cm^3
• 极化性: 35.689255 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.77
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 2