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

• ChemBase编号: 565228
• 分子式: C29H33N3O2S
• 平均质量: 487.65622
• 单一同位素质量: 487.22934831
• SMILES: c12c(ncn(c2=O)CCCOC)sc2c1CCC(C2)NCCC(c1ccccc1)c1ccccc1
• Canonical SMILES: COCCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H33N3O2S/c1-34-18-8-17-32-20-31-28-27(29(32)33)25-14-13-23(19-26(25)35-28)30-16-15-24(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,20,23-24,30H,8,13-19H2,1H3
• InChIKey: SSQWULILHVACNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(3,3-diphenylpropyl)amino]-4-(3-methoxypropyl)-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-[(3,3-diphenylpropyl)amino]-4-(3-methoxypropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(3,3-diphenylpropyl)amino]-3-(3-methoxypropyl)-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): 2.0833335
• LogD (pH = 7.4): 2.6575184
• Log P: 5.31004
• 摩尔折射率: 144.0612 cm^3
• 极化性: 54.35185 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.37
• LOG S: -6.5
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 9