10-methoxy-5-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 475657
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(c(n2c(n1)cccc2)CN1Cc2c(OCCC1)c(OC)ccc2)C(=O)N1CCCC1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C24H28N4O3/c1-30-20-9-6-8-18-16-26(11-7-15-31-23(18)20)17-19-22(24(29)27-12-4-5-13-27)25-21-10-2-3-14-28(19)21/h2-3,6,8-10,14H,4-5,7,11-13,15-17H2,1H3
• InChIKey: AKVKIKONYCQSAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43415642
• LogD (pH = 7.4): 1.8424867
• Log P: 2.008153
• 摩尔折射率: 120.8328 cm^3
• 极化性: 45.555275 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.15
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 3