10-methoxy-5-[1-(4-methylquinazolin-2-yl)piperidine-4-carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 396387
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)CC1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C26H30N4O3/c1-18-21-8-3-4-9-22(21)28-26(27-18)29-14-11-19(12-15-29)25(31)30-13-6-16-33-24-20(17-30)7-5-10-23(24)32-2/h3-5,7-10,19H,6,11-17H2,1-2H3
• InChIKey: QTNOAFALTQBPTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-[1-(4-methylquinazolin-2-yl)piperidine-4-carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-[1-(4-methylquinazolin-2-yl)piperidine-4-carbonyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-{[1-(4-methyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-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): 3.312383
• LogD (pH = 7.4): 3.3537931
• Log P: 3.3543482
• 摩尔折射率: 128.1995 cm^3
• 极化性: 49.901928 Å^3
• 极化表面积: 67.79 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: 2.94
• LOG S: -5.28
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 2