4-methyl-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase编号: 704887
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)C1Oc3c(N(C1)C)cccc3)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)C1CN(C)c2c(O1)cccc2
• InChI: InChI=1S/C21H21N3O2/c1-23-13-20(26-19-9-5-4-8-18(19)23)21(25)24-11-10-15-14-6-2-3-7-16(14)22-17(15)12-24/h2-9,20,22H,10-13H2,1H3
• InChIKey: BZRGXISFFPXLBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC传统名: 4-methyl-2-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-2,3-dihydro-1,4-benzoxazine
• 别名: 2-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 14.402149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8655527
• LogD (pH = 7.4): 2.8655672
• Log P: 2.8655672
• 摩尔折射率: 101.3125 cm^3
• 极化性: 39.59078 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.95
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 1