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

• ChemBase编号: 327780
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c12c(ncn(c1=O)CC1c3c(CCO1)cccc3)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)CC1OCCc2c1cccc2
• InChI: InChI=1S/C19H19N3O2S/c23-19-17-14-5-7-20-9-16(14)25-18(17)21-11-22(19)10-15-13-4-2-1-3-12(13)6-8-24-15/h1-4,11,15,20H,5-10H2
• InChIKey: YKUXCHBKZYZTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dihydro-1H-2-benzopyran-1-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-(3,4-dihydro-1H-2-benzopyran-1-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-(3,4-dihydro-1H-isochromen-1-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20958935
• LogD (pH = 7.4): 1.516909
• Log P: 2.4026856
• 摩尔折射率: 99.0394 cm^3
• 极化性: 36.75237 Å^3
• 极化表面积: 53.93 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.02
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 2