10-methoxy-5-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 724885
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c2nc(N3Cc4c(OCCC3)c(OC)ccc4)ncc2C)cn(nc1)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)c1ncc(c(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C20H23N5O2/c1-14-10-21-20(23-18(14)16-11-22-24(2)12-16)25-8-5-9-27-19-15(13-25)6-4-7-17(19)26-3/h4,6-7,10-12H,5,8-9,13H2,1-3H3
• InChIKey: HCMRHEWXRQXYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1075475
• LogD (pH = 7.4): 3.108476
• Log P: 3.1084878
• 摩尔折射率: 116.2411 cm^3
• 极化性: 40.390087 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.6
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 3